Results for:
chemical Classification: Chlorides

2-chloroacetic Acid

Compound Details

Synonymous names
chloroacetic acid
Monochloroacetic acid
79-11-8
2-chloroacetic acid
Chloracetic acid
Chloroethanoic acid
Acetic acid, chloro-
Acide chloracetique
Monochloroethanoic acid
Monochloracetic acid
Monochloorazijnzuur
Monochloressigsaeure
Acidomonocloroacetico
2-chloro-acetic acid
Acide monochloracetique
Chloroacetic acid, solid
Acide chloroacetique
Kyselina chloroctova
Acetocaustin
Chloroacetic
2-chloro-ethanoic acid
Caswell No. 179B
Chloroacetic acid [BSI:ISO]
Acetic acid, 2-chloro-
.alpha.-Chloroacetic acid
NSC 142
Monochloorazijnzuur [Dutch]
NCI-C60231
Acide chloracetique [French]
Kyselina chloroctova [Czech]
monochloro acetic acid
Monochloressigsaeure [German]
Acide chloroacetique [French]
alpha-Chloroacetic acid
Acidomonocloroacetico [Italian]
CCRIS 2117
HSDB 939
Acide monochloracetique [French]
Chloroacetic acid, molten
Monochloroacetic acid [BSI:ISO]
Acide chloracetique [ISO-French]
Chloroacetic acid (80% or less)
chloro-acetic acid
EINECS 201-178-4
Acetocaustin (TN)
EPA Pesticide Chemical Code 279400
UNII-5GD84Y125G
BRN 0605438
CH2ClCOOH
DTXSID4020901
CHEBI:27869
AI3-25035
NSC-142
5GD84Y125G
CHLOROACETIC-ACID
alpha-chloro-acetic acid
DTXCID20901
Monochloracetic acidacide monochloracetique
Chloroacetic acid, liquid
EC 201-178-4
4-02-00-00474 (Beilstein Handbook Reference)
MFCD00002683
CHLOROACETIC ACID CRYSTALLINE
Chloroacetic acid, molten [UN3250] [Poison]
Chloroacetic acid, solid [UN1751] [Poison]
Acide chloracetique (ISO-French)
MONOCHLOROACETIC ACID (MART.)
MONOCHLOROACETIC ACID [MART.]
sJPhLQDIKTp@
MCAA
UN1750
UN1751
UN3250
Chloressigsauer
Chlorethansauere
CHLOROACETIC ACID, ACS
cloroacetic acid
chloro acetic acid
Monochloor azijnzuur
R3W
ClCH2COOH
monochloro-acetic acid
Acidomono chloroacetico
Acide monochloroacetique
Chloroacetic acid, 99%
Chloroacetic acid, solid [UN1751] [Poison]
bmse000367
WLN: QV1G
Chloroacetic acid, molten [UN3250] [Poison]
Chloroacetic acid, >=99%
NCIOpen2_002217
Chloroacetic acid, ACS grade
MLS001065621
BIDD:ER0630
CHEMBL14090
CHLOROACETIC ACID [MI]
NSC142
CHLOROACETIC ACID [ISO]
Chloroacetic acid, solid (dot)
CHLOROACETIC ACID [HSDB]
CHLOROACETIC ACID [INCI]
FOCAUTSVDIKZOP-UHFFFAOYSA-
CHLOROACETIC ACID [VANDF]
BCP20585
NSC42970
STR00326
Tox21_201114
BBL037260
LMFA01090068
MONOCHLOROACETIC ACID [VANDF]
NSC-42970
STL197882
Chloroacetic acid, analytical standard
AKOS000118920
MONOCHLOROACETIC ACID [WHO-DD]
MCULE-9228754880
UN 1751
CAS-79-11-8
NCGC00091473-01
NCGC00091473-02
NCGC00091473-03
NCGC00258666-01
SMR000568484
Chloroacetic acid, for synthesis, 99.0%
Chloroacetic acid, ACS reagent, >=99.0%
Chloroacetic acid, purum, >=97.0% (T)
C2123
NS00003112
Chloroacetic acid, puriss., >=99.0% (T)
EN300-16767
C06755
D07677
Chloroacetic acid, JIS special grade, >=99.0%
Q409013
J-520023
Chloroacetic acid, PESTANAL(R), analytical standard
F2190-0289
InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Chloroacetic acid 1000 microg/mL in Methyl-tert-butyl ether
Microorganism:

Yes

IUPAC name2-chloroacetic acid
SMILESC(C(=O)O)Cl
InchiInChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
FormulaC2H3ClO2
PubChem ID300
Molweight94.5
LogP0.2
Atoms5
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids chlorides carboxylic acids halogenated compounds organic acids
CHEBI-ID27869
Supernatural-IDSN0090952

mVOC Specific Details

Boiling Point
DegreeReference
189.1 °C peer reviewed
Volatilization
A pKa of 2.87(1) indicates chloroacetic acid will exist almost entirely in the anion form at pH values of 5 to 9 and, therefore, volatilization from water or moist soil surfaces is not expected to be an important fate process(SRC). Chloroacetic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.5X10-2 mm Hg(3).
Soil Adsorption
The Koc of chloroacetic acid is estimated as 2(SRC), using a log Kow of 0.22(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that chloroacetic acid is expected to have very high mobility in soil. The pKa of chloroacetic acid is 2.87(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


1,4-dichlorobenzene

Compound Details

Synonymous names
1,4-DICHLOROBENZENE
106-46-7
p-Dichlorobenzene
paradichlorobenzene
para-Dichlorobenzene
Paracide
Paramoth
Dichlorobenzene
Paranuggets
Santochlor
Paradow
Benzene, 1,4-dichloro-
Evola
Persia-perazol
p-Dichlorobenzol
p-Chlorophenyl chloride
Globol
Paradi
p-Dichlorbenzol
Para crystals
Dichlorocide
Di-chloricide
Paradichlorbenzol
PDCB
p-Diclorobenzene
1,4-Dichloorbenzeen
p-Dichloorbenzeen
Paradichlorobenzol
1,4-Dichlor-benzol
dichloricide
1,4-Diclorobenzene
Benzene, p-dichloro-
1,4-dichloro-benzene
Parazene
RCRA waste number U070
RCRA waste number U071
RCRA waste number U072
Para-zene
Dichlorobenzene, p-
NCI-C54955
Kaydox
p-Dichlorbenzene
PDB
NSC 36935
Dichlorobenzene, para
D149TYB5MK
1,3-Cyclohexadien-5-yne,1,4-dichloro-
CHEMBL190982
DTXSID1020431
CHEBI:28618
MFCD00000604
NSC-36935
NCGC00094540-01
4-Dichlorobenzene
DTXCID30431
p-DCB
Caswell No. 632
p-Dichlorbenzol [German]
p-Dichloorbenzeen [Dutch]
Paradichlorbenzol [German]
p-Diclorobenzene [Italian]
1,4-chlorobenzene
68890-93-7
CAS-106-46-7
CCRIS 307
1,4-Dichloorbenzeen [Dutch]
1,4 dichlorobenzene
1,4-Dichlor-benzol [German]
1,4-Diclorobenzene [Italian]
HSDB 523
EINECS 203-400-5
RCRA waste no. D027
RCRA waste no. U072
UNII-D149TYB5MK
EPA Pesticide Chemical Code 061501
diclorobenzene
AI3-0050
p-dichlorobenzen
AI3-00050
p-dichloro-benzene
Benzene,4-dichloro-
Dichlorobenzene, solid
1, 4-Dichlorobenzene
Spectrum_001891
SpecPlus_000512
Benzene, 1,4-dichloro-, radical ion(1-)
Spectrum2_001869
Spectrum3_000846
Spectrum4_000686
Spectrum5_002008
p-Dichlorbenzol(GERMAN)
p-Dichloorbenzeen(DUTCH)
Para-Dichlorobenzene,(S)
WLN: GR DG
EC 203-400-5
p-Diclorobenzene(ITALIAN)
Dichlorobenzene, p-, solid
SCHEMBL5191
BSPBio_002431
KBioGR_001151
KBioSS_002421
SPECTRUM330055
BIDD:ER0278
DivK1c_006608
SPBio_001718
P-DICHLOROBENZENE [MI]
1, 4-Dichloorbenzeen(DUTCH)
1,4-Dichlor-benzol(GERMAN)
1,4-Diclorobenzene(ITALIAN)
1,4-Dichlorobenzene, >=99%
KBio1_001552
KBio2_002415
KBio2_004983
KBio2_007551
KBio3_001931
PARADICHLOROBENZENE [VANDF]
PARADICHLOROBENZENE [MART.]
AMY40774
HY-Y0496
NSC36935
1,4-DICHLOROBENZENE [HSDB]
PARADICHLOROBENZENE [WHO-DD]
Tox21_111293
Tox21_200399
Tox21_300018
1,4-Dichlorobenzene-UL-14C, neat
BDBM50159263
c0593
CCG-39407
s6300
STL445582
AKOS000120016
MCULE-2384194593
UN 1592
1,4-Dichlorobenzene (ACD/Name 4.0)
NCGC00094540-02
NCGC00094540-03
NCGC00094540-04
NCGC00094540-05
NCGC00253934-01
NCGC00257953-01
55232-43-4
Benzene,1-chloro-4-(chloro-38cl)-(9ci)
CS-0015284
D0687
NS00010822
S0666
EN300-19990
1,4-Dichlorobenzene 10 microg/mL in Isooctane
106-46-7; 25321-22-6(mixedisomers)
C07092
G75779
1,4-Dichlorobenzene 100 microg/mL in Methanol
1,4-Dichlorobenzene 1000 microg/mL in Methanol
1,4-Dichlorobenzene, SAJ first grade, >=99.0%
Q161529
J-503986
1,4-Dichlorobenzene, PESTANAL(R), analytical standard
F0001-0123
Z104476304
InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4
Microorganism:

Yes

IUPAC name1,4-dichlorobenzene
SMILESC1=CC(=CC=C1Cl)Cl
InchiInChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
FormulaC6H4Cl2
PubChem ID4685
Molweight147
LogP3.4
Atoms8
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds halogenated compounds chlorides benzenoids
CHEBI-ID28618
Supernatural-IDSN0261556

mVOC Specific Details

Boiling Point
DegreeReference
173.9 °C peer reviewed
Volatilization
The Henry's Law constant for 1,4-dichlorobenzene is 2.41X10-3 atm-cu m/mole at 20 °C(1). This value indicates that 1,4-dichlorobenzene will volatilize from water(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as approximately 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 5 days(SRC). 1,4-Dichlorobenzene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces is expected. 1,4-Dichlorobenzene is expected to volatilize from dry soil surfaces based on a vapor pressure of 1.74 mm Hg at 25 °C(3).
Soil Adsorption
An experimental Koc value of 273(1) was determined for 1,4-dichlorobenzene in silt loam soil and a value of 390 was reported in Lincoln fine sand(2). According to a recommended classification scheme(3), these Koc values suggest that 1,4-dichlorobenzene has moderate mobility in soil(SRC). A log Koc value of 4.8 was measured for 1,4-dichlorobenzene from sediment of Lake Ketelmeer, Netherlands(4).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNANABoots et al. 2014
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusMueller–HintonTD/GC-MSno
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


2,4-dichlorobenzoic Acid

Compound Details

Synonymous names
2,4-DICHLOROBENZOIC ACID
50-84-0
Benzoic acid, 2,4-dichloro-
DTXSID0024977
CHEBI:30748
NSC-578
MFCD00002414
2,4-Dichlorobenzoicacid
0SR0320D45
NSC 578
2,4 dichlorobenzoic acid
EINECS 200-067-8
2,4-Dichloro-benzoic acid
BRN 1868192
AI3-14873
CCRIS 9472
UNII-0SR0320D45
2,4-Dichlorobenzoic Acid; Furosemide Imp. E (EP); 2,4-Dichlorobenzyl Alcohol Impurity E; Furosemide Impurity E
2,4-Dichlorbenzoic acid
WLN: QVR BG DG
bmse000672
C06670
SCHEMBL111279
DTXCID104977
NSC578
CHEMBL1492029
2,4-Dichlorobenzoic acid, 98%
STR01599
DICHLOROBENZOIC ACID, 2,4-
Tox21_200756
STK297837
AKOS000119754
CS-W013226
PS-4049
CAS-50-84-0
NCGC00091214-01
NCGC00091214-02
NCGC00091214-03
NCGC00258310-01
AC-22899
PD163264
SY007062
FUROSEMIDE IMPURITY E [EP IMPURITY]
AM20050123
D0337
NS00010527
EN300-18039
A23852
D77744
AB01333124-02
AG-617/02198062
W-105928
Q27104142
Z57127531
F2191-0069
2,4-Dichlorobenzoic acid, PESTANAL(R), analytical standard
InChI=1/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11
Microorganism:

Yes

IUPAC name2,4-dichlorobenzoic acid
SMILESC1=CC(=C(C=C1Cl)Cl)C(=O)O
InchiInChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
FormulaC7H4Cl2O2
PubChem ID5787
Molweight191.01
LogP2.8
Atoms11
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationhalogenated compounds chlorides carboxylic acids benzenoids aromatic compounds acids
CHEBI-ID30748
Supernatural-IDSN0014708

mVOC Specific Details

Boiling Point
DegreeReference
NA National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
Volatilization
NA
Soil Adsorption
NA
Vapor Pressure
PressureReference
NA
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL23111015948
Massbank Spectrum MSBNK-BAFG-CSL23111015949
Massbank Spectrum MSBNK-BAFG-CSL23111015950
Massbank Spectrum MSBNK-BAFG-CSL23111015951
Massbank Spectrum MSBNK-BAFG-CSL23111015952
Massbank Spectrum MSBNK-BAFG-CSL23111015953
Massbank Spectrum MSBNK-BAFG-CSL23111015954
Massbank Spectrum MSBNK-BAFG-CSL23111015955
Massbank Spectrum MSBNK-BAFG-CSL23111015956
Massbank Spectrum MSBNK-BAFG-CSL23111015957
Massbank Spectrum MSBNK-BAFG-CSL23111015958
Massbank Spectrum MSBNK-BAFG-CSL23111015959
Massbank Spectrum MSBNK-BAFG-CSL23111015960
Massbank Spectrum MSBNK-BAFG-CSL23111015961
Massbank Spectrum MSBNK-BAFG-CSL23111015962
Massbank Spectrum MSBNK-BAFG-CSL23111015963
Massbank Spectrum MSBNK-Keio_Univ-KO000674
Massbank Spectrum MSBNK-Keio_Univ-KO000675
Massbank Spectrum MSBNK-Keio_Univ-KO000676
Massbank Spectrum MSBNK-Keio_Univ-KO000677
Massbank Spectrum MSBNK-Keio_Univ-KO000678

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


Chloroform

Mass-Spectra

Compound Details

Synonymous names
CHLOROFORM
Trichloromethane
67-66-3
Trichlormethan
Formyl trichloride
Trichloroform
Methane, trichloro-
Methenyl trichloride
Chloroforme
Methyl trichloride
Methane trichloride
CHCl3
R 20 (Refrigerant)
Triclorometano
Cloroformio
Trichloormethaan
Freon 20
1,1,1-Trichloromethane
Methenyl chloride
RCRA waste number U044
NCI-C02686
Chloroformum
Caswell No. 192
Chloroform bp
Methylidyne trichloride
HSDB 56
Refrigerant R20
CCRIS 137
NSC 77361
trichloro-methane
Hcc 20
R 20
EINECS 200-663-8
NSC-77361
EPA Pesticide Chemical Code 020701
UNII-7V31YC746X
BRN 1731042
DTXSID1020306
CHEBI:35255
AI3-24207
7V31YC746X
Chloroform [UN1888] [Poison]
chloroformium pro narcosi
DTXCID10306
EC 200-663-8
4-01-00-00042 (Beilstein Handbook Reference)
NSC77361
NCGC00090794-01
chloroform CHCl3
CHLOROFORM (II)
CHLOROFORM [II]
Chloroform, HPLC Grade
CHLOROFORM (IARC)
CHLOROFORM [IARC]
CHLOROFORM (MART.)
CHLOROFORM [MART.]
CHLOROFORM (USP-RS)
CHLOROFORM [USP-RS]
Chloroform, analytical standard
Chloroforme [French]
Cloroformio [Italian]
Trichlormethan [Czech]
Chloroform [NF XVII]
Trichloormethaan [Dutch]
Triclorometano [Italian]
MFCD00000826
CAS-67-66-3
Chloroform [NF]
CHLOROBUTANOL IMPURITY A (EP IMPURITY)
CHLOROBUTANOL IMPURITY A [EP IMPURITY]
CHLOROFORM, ACS
CHLOROFORMWith Amylene
CHLOROFORMWith Ethanol
UN1888
RCRA waste no. U044
chlorform
chloroforrn
cloroform
trichlormethane
chloro form
chloro-form
Chloroform-
Chloroform, for HPLC, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
trichloro- methane
methane trichloride
tris(chloranyl)methane
CCl3H
HCCl3
Chloroform, for HPLC
Trichloromethane, 9CI
CHLOROFORM [MI]
Chloroform, ethanol-free
Trichlormethan/Chloroform
WLN: GYGG
CHLOROFORM [HSDB]
CHLOROFORM [INCI]
CHLOROFORM [VANDF]
CHLOROFORMUM [HPUS]
R 20(REFRIGERANT)
CHLOROFORM [WHO-DD]
Pesticide Code: 020701
CHEMBL44618
Chloroform, p.a., 99.8%
GTPL2503
NCI-CO2686
CHLOROFORM [GREEN BOOK]
DTXSID10953654
R 20 (VAN)
Chloroform with Amylene HPLC grade
Chloroform, Spectrophotometric Grade
Chloroform (stabilized with ethanol)
Tox21_111024
Tox21_202494
Chloroform, for HPLC, >=99.5%
Chloroform, for HPLC, >=99.8%
AKOS000269026
Chloroform 100 microg/mL in Methanol
DB11387
InChI=1/CHCl3/c2-1(3)4/h1
MCULE-5607930311
UN 1888
Chloroform 5000 microg/mL in Methanol
Chloroform, purification grade, >=99%
NCGC00090794-02
NCGC00260043-01
F 20
R-20
Chloroform (Stabilized with ~1% Ethanol)
Trichloromethane 10 microg/mL in Methanol
Chloroform, JIS special grade, >=99.0%
Trichloromethane 100 microg/mL in Methanol
C0819
NS00007346
Trichloromethane 5000 microg/mL in Methanol
Chloroform, HPLC grade stabilized with ethanol
Chloroform (stabilized with 2-Methyl-2-butene)
Chloroform, SAJ super special grade, >=99.0%
A835850
L023971
Q172275
BRD-K88785477-001-01-8
Chloroform (Anhydrous) Contains Amylenes as stabilizer
Chloroform, for HPLC, >=99.8%, amylene stabilized
Chloroform, 99.8%, ACS Reagent stabilized with Ethanol
Chloroform, technical, amylene stabilized, >=99% (GC)
F0001-1775
Chloroform, technical grade, 95%, contains 50 ppm Amylene
Chloroform, anhydrous, contains amylenes as stabilizer, >=99%
Chloroform, for HPLC, >=99.8% (chloroform + ethanol, GC)
Chloroform stabilized with 50-200 ppm Amylene ACS Reagent Grade
Chloroform, >=99%, PCR Reagent, contains amylenes as stabilizer
Chloroform, ACS reagent, >=99.8%, contains amylenes as stabilizer
Chloroform, AR, contains 1-2% ethanol as stabilizer, >=99.5%
Chloroform, AR, contains 100 ppm amylene as stabilizer, >=99.5%
Chloroform, contains 100-200 ppm amylenes as stabilizer, >=99.5%
Chloroform, contains amylenes as stabilizer, ACS reagent, >=99.8%
Chloroform, contains ethanol as stabilizer, ACS reagent, >=99.8%
Chloroform, LR, contains 100 ppm amylene as stabilizer, >=99%
Chloroform, p.a., ACS reagent, 99.8%, contains 0.005% Amylene
Chloroform, SAJ first grade, >=99.0%, contains 0.4-0.8% ethanol
Chloroform, UV HPLC spectroscopic, 99.9%, contains 50 ppm Amylene
Chloroform, ACS reagent, Reag. Ph. Eur., contains ethanol as stabilizer
Chloroform, anhydrous, >=99%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, Pharmaceutical Secondary Standard; Certified Reference Material
Chloroform, puriss. p.a., reag. ISO, reag. Ph. Eur., 99.0-99.4% (GC)
Chloroform, UV HPLC spectroscopic, 99.0%, contains 0.6-1.0% Ethanol
Chloroform, ACS reagent, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, ACS spectrophotometric grade, >=99.8%, contains amylenes as stabilizer
Chloroform, biotech. grade, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, p.a., ACS reagent, reag. ISO, 99.8%, contains 50 ppm Amylene
Chloroform, puriss. p.a., ACS reagent, >=99.8% (chloroform + ethanol, GC)
Chloroform, ReagentPlus(R), >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Residual Solvent Class 2 - Chloroform, United States Pharmacopeia (USP) Reference Standard
Chloroform, ACS spectrophotometric grade, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, contains ethanol as stabilizer, meets analytical specification of DAB9, BP, 99-99.4% (GC)
Residual Solvent - Chloroform, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC namechloroform
SMILESC(Cl)(Cl)Cl
InchiInChI=1S/CHCl3/c2-1(3)4/h1H
FormulaCHCl3
PubChem ID6212
Molweight119.37
LogP2.3
Atoms4
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID35255
Supernatural-IDSN0123153

mVOC Specific Details

Boiling Point
DegreeReference
61.12 °C peer reviewed
Volatilization
The Henry's Law constant for chloroform is 3.67X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that chloroform is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.4 days(SRC). Three laboratory studies of the evaporation of chloroform from water gave half-lives of 3-5.6 hrs with moderate mixing conditions(3-5). Chloroform volatilization constants were estimated in chilled (4 deg C) and boiled (100 deg C) water to be 0.88/hour and 1.50/hour, respectively(6). Estimated volatilization constants in experiments at 25 and 30 deg C ranged from 0.055/hour to 0.411/hour depending on the width and liquid level in the glass(6). Chloroform's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Chloroform is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 197 mm Hg(7).
Literature: (1) Gossett JM; Environ Sci Tech 21: 202-6 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Smith JH et al; Environ Sci Technol 14: 190-6 (1980) (4) Rathbun RE, Tai DY; Water Res 15: 243-50 (1981) (5) Robert PV, Dandliker PG; Environ Sci Technol 17: 484-9 (1983) (6) Batterman S et al; Environ Sci Technol 34: 4418-24 (2000) (7) Boublik T et al; The Vapor Pressures of Pure Substances, Vol. 17; Amsterdam, Netherlands: Elsevier Sci (1984)
Soil Adsorption
A soil sorption study was conducted on chloroform in three distinctly different soils(1). Soils used were from Missouri (composed of 11.4% sand, 52.7% silt, 33.4% clay, 2.4% organic matter, at pH 6.9), California (composed of 45.1% sand, 35.2% silt, 21.7% clay, organic matter 1.7%, at pH 8.1), and Florida (composed of 91.7% sand, 6.3% silt, 2.0% clay, 1.6% organic matter, at pH 4.7)(1). The ratio of the amount of contaminant adsorbed in micrograms per gram of soil to the equilibrium concn in ppm was used to calculate a Kd value of 2.133 in the Missouri soil, 1.941 in the California soil, and 1.763 in the Florida soil(1). These values correspond to a Koc value ranging from 153-196 based upon the relationship between Kd and Koc(2). Chloroform is adsorbed most strongly to peat moss, less strongly to clay, very slightly to dolomite limestone and not at all to sand(3). The Koc values measured for 2 soils was 34; 3 other soils with the lowest organic carbon content in the same study gave no appreciable adsorption(4). Field experiments in which chloroform was injected into an aquifer and the concn in a series of observation wells determined, demonstrated that chloroform is very poorly retained by aquifer material (retardation factor 2-4), less so than other C1- and C2-halogenated compounds studied(4-5). Laboratory percolation studies with a sandy soil gave similar results (retardation factor <1.5)(6). Chloroform was reported to have a Koc of 65(7), 55(8), 47(9) and 34(10). According to a classification scheme(11), these Koc values suggest that chloroform is expected to have very high to moderate mobility in soil.
Literature: (1) Dural NH, Peng D; Hazard Ind Wastes 27: 528-37 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-2 (1990) (3) Dilling WL et al; Environ Sci Technol 9: 833-8 (1975) (4) Hutzler NJ et al; Amer Chem Soc 186th Mtg Div Environ Chem Preprint 23: 499-502 (1983) (5) Roberts PV et al; Water Res 16: 1025-35 (1982) (6) Wilson JT et al; J Environ Qual 10: 501-6 (1981) (7) Borisover MD, Graber ER; Chemosphere 34: 1761-76 (1997) (8) Harrison EM, Barker JF; J Contamin Hydrol 1: 349-73 (1987) (9) Chu W, Chan K-H; Sci Total Environ 248: 1-10 (2000) (10) Washington JW, Cameron BA; Environ Toxicol Chem 20: 1909-15 (2001) (11) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
197 mm Hg at 25 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
ProkaryotaRalstonia SolanacearumnanaSpraker et al. 2014
EukaryotaAspergillus FlavusnanaSpraker et al. 2014
ProkaryotaAchromobacter Sp.NANAAlmeida et al. 2022
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FlavusSNA mediaSPME/GC-MSno
ProkaryotaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSno
EukaryotaAspergillus Flavusglucose minimal mediumSPME-GC/MSno
ProkaryotaAchromobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno


Chloromethane

Mass-Spectra

Compound Details

Synonymous names
Chloromethane
METHYL CHLORIDE
74-87-3
Methane, chloro-
Monochloromethane
Methylchloride
Artic
Methylchlorid
CH3Cl
Clorometano
Chloor-methaan
Metylu chlorek
Chlor-methan
Cloruro di metile
Chlorure de methyle
RCRA waste number U045
R 40
MeCl
Refrigerant R40
CHEBI:36014
A6R43525YO
R-40
Freon 40
Caswell No. 557
Clorometano [Italian]
Chlor-methan [German]
Chlorocarbon
Methylchlorid [German]
Methyl Chloride (ca. 5.7% in Tetrahydrofuran, ca. 1mol/L)
Chloor-methaan [Dutch]
Metylu chlorek [Polish]
MFCD00000872
Cloruro di metile [Italian]
Chlorure de methyle [French]
Merrifield's peptide resin, 50-100 mesh
CCRIS 1124
HSDB 883
EINECS 200-817-4
UN1063
RCRA waste no. U045
EPA Pesticide Chemical Code 053202
carbon-chlorine
chloro-methane
methyl-chloride
UNII-A6R43525YO
AI3-01707
Chloro Methyl group
Cl-Me
a rt i c
Chloromethane 99.9%
EC 200-817-4
Chloromethane, >=99.5%
METHYL CHLORIDE [II]
METHYL CHLORIDE [MI]
2108-20-5
METHYL CHLORIDE [HSDB]
METHYL CHLORIDE [IARC]
CHEMBL117545
DTXSID0021541
METHYL CHLORIDE [MART.]
InChI=1/CH3Cl/c1-2/h1H
BBFYMZCRBPASGM-UHFFFAOYSA-N
LKYXEULZVGJVTG-UHFFFAOYSA-N
DTXSID101316851
UN 1063
Chloromethane 100 microg/mL in Methanol
Methyl chloride, or Refrigerant gas R 40
Merrifield's peptide resin, 200-400 mesh
Chloromethane on Rasta Resin, 50-100 mesh
M2813
NS00019473
C19446
Q422709
Chloromethane 1M, in tert-butyl methyl ether, anhydrous
Methyl chloride, or Refrigerant gas R 40 [UN1063] [Flammable gas]
JandaJel(TM)-Cl, 100-200 mesh, extent of labeling: 0.8-1.2 mmol/g Cl loading, 2 % cross-linked
JandaJel(TM)-Cl, 200-400 mesh, extent of labeling: 0.45-0.70 mmol/g Cl loading, 2 % cross-linked
JandaJel(TM)-Cl, 50-100 mesh, extent of labeling: 0.45-0.70 mmol/g Cl loading, 2 % cross-linked
Merrifield's peptide resin, 100-200 mesh, extent of labeling: 3.5-4.5 mmol/g Cl- loading, 1 % cross-linked
Merrifield's peptide resin, 200-400 mesh, extent of labeling: 1.0-1.5 mmol/g Cl- loading, 2 % cross-linked
Merrifield's peptide resin, 200-400 mesh, extent of labeling: 1.5-2.0 mmol/g Cl- loading, 1 % cross-linked
Merrifield's peptide resin, 200-400 mesh, extent of labeling: 2.0-2.5 mmol/g Cl- loading, 2 % cross-linked
Merrifield's peptide resin, 200-400 mesh, extent of labeling: 3.0-3.5 mmol/g Cl- loading, 1 % cross-linked
Merrifield's peptide resin, 200-400 mesh, extent of labeling: 3.5-4.5 mmol/g Cl- loading, 1 % cross-linked
Merrifield's peptide resin, 50-100 mesh, extent of labeling: 2.5-4.0 mmol/g Cl- loading, 1 % cross-linked with divinylbenzene
Merrifield's peptide resin, 70-90 mesh, extent of labeling: 1.0-1.5 mmol/g Cl- loading, 1 % cross-linked
Merrifield's peptide resin, 70-90 mesh, extent of labeling: 1.5-2.0 mmol/g Cl- loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 100-200 mesh, extent of labeling: 1.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 100-200 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 200-400 mesh, extent of labeling: 1.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 30-40 mesh, extent of labeling: 1.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 30-40 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 50-100 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 50-100 mesh, extent of labeling: 4.0 mmol/g loading, 1 % cross-linked
Microorganism:

No

IUPAC namechloromethane
SMILESCCl
InchiInChI=1S/CH3Cl/c1-2/h1H3
FormulaCH3Cl
PubChem ID6327
Molweight50.49
LogP0.8
Atoms2
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationchlorides halogenated compounds
CHEBI-ID36014
Supernatural-IDSN0243100

mVOC Specific Details

Boiling Point
DegreeReference
-23.7 °C peer reviewed
Volatilization
The Henry's Law constant for methyl chloride is 8.82X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that methyl chloride is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.1 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 2.8 days(SRC). Methyl chloride's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl chloride is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4,300 mm Hg at 25 deg C(3).
Literature: (1) Gossett JM; Environ Sci Technol 21: 202-8 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and thermodynamic properties of pure chemicals: data compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY,NY: Hemisphere Pub. Corp 4 Vol (1989)
Literature: #The volatilization half-life for 1 ppm methyl chloride from a stirred beaker 6.5 cm deep is 27.6 min(1) which converts to a half-life at a 1 m depth of 7.1 hr(SRC). According to a mathematical model, the cumulative volatilization loss of methyl chloride during the first year after placement 1 m beneath the ground, assuming no water evaporation, is 66.9% and 22.3% for sandy and clay soil, respectively(2). When the buried methyl chloride is subject to 0.1 cm/day of steady upward water flow (water evaporation) the cumulative loss at the end of a year is 77.0% for sandy soil and 42.7% for clay soil(SRC).
Literature: (1) Dilling WL; Environ Sci Technol (1977) (2) Jury WA et al; Water Resources Res 26: 13-20 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for methyl chloride can be estimated to be 13(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl chloride is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Jan 19, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
4300 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFomes Sp.n/aNAStotzky and Schenck 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFomes Sp.n/an/ano


Chloroethane

Compound Details

Synonymous names
Chloroethane
ETHYL CHLORIDE
Ethane, chloro-
75-00-3
Chlorene
Chelen
Monochloroethane
Anodynon
Chlorethyl
Cloretilo
Dublofix
Chloryl
Ether chloratus
Ether muriatic
Muriatic ether
Aethylis chloridum
Chloryl anesthetic
Ether hydrochloric
Hydrochloric ether
Monochlorethane
Narcotile
Kelene
Aethylis
Chloridum
Aethylchlorid
Chloorethaan
Chloroaethan
Cloroetano
Etylu chlorek
Cloruro di etile
C2H5Cl
Chlorure D'ethyle
NCI-C06224
CCRIS 3349
HSDB 533
mono-chloroethane
Chloryle anesthetic
AI3-24474
Ethyl chloride [USP]
EINECS 270-142-8
46U771ERWK
68411-72-3
CHEBI:47554
Ethyl chloride (USP)
Ether chloridum
Chloorethaan [Dutch]
Cloroetano [Italian]
Chloroaethan [German]
ethylchloride
Aethylchlorid [German]
Aethylchloride
Aethylchloride [German]
Etylu chlorek [Polish]
MFCD00000961
Chlorure d'ethyle [French]
Cloruro di etile [Italian]
Gebauer's Ethyl Chloride
EINECS 200-830-5
UN1037
chloranylethane
UNII-46U771ERWK
aetyl chloride
chloro-ethane
1-Chloroethane #
Chloroethane 99%
ETHYL CHLORIDE (CHLOROETHANE)
UN 1037
CHLOROETHYL GROUP
1-CHLORO-ETHANE
CHLOROETHANE [IARC]
EC 200-830-5
Chloroethane, >=98.0%
Chloroethane, >=99.7%
Chloroethane, >=99.8%
ETHYL CHLORIDE [MI]
CHEMBL46058
ETHYL CHLORIDE [HSDB]
ETHYL CHLORIDE [VANDF]
Ethane, chloro- (8CI,9CI)
ETHYL CHLORIDE [MART.]
DTXSID1020302
ETHYL CHLORIDE [WHO-DD]
Chloroethane, purum, >=98.0%
ETHYL CHLORIDE [USP IMPURITY]
AKOS000261558
DB13259
Chloroethane 100 microg/mL in Methanol
Chloroethane 1000 microg/mL in Methanol
InChI=1/C2H5Cl/c1-2-3/h2H2,1H
C2882
C2883
Ethyl chloride [UN1037] [Flammable gas]
F 160
NS00019447
R 160
C18248
D04088
A838306
Q409133
Chloroethane (ca. 15% in Tetrahydrofuran, ca. 2.0mol/L)
25052-55-5
Microorganism:

Yes

IUPAC namechloroethane
SMILESCCCl
InchiInChI=1S/C2H5Cl/c1-2-3/h2H2,1H3
FormulaC2H5Cl
PubChem ID6337
Molweight64.51
LogP1.2
Atoms3
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID47554

mVOC Specific Details

Boiling Point
DegreeReference
12.3 °C peer reviewed
Volatilization
The Henry's Law constant for ethyl chloride is 1.11X10-02 atm-cu m/mole(1). This Henry's Law constant indicates that ethyl chloride is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 0.9 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.2 days(SRC). Ethyl chloride's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of ethyl chloride from dry soil surfaces may exist(SRC) based upon a vapor pressure of 1.01X10+03 mm Hg(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for ethyl chloride can be estimated to be 24(SRC). According to a classification scheme(2), this estimated Koc value suggests that ethyl chloride is expected to have very high mobility in soil.
Vapor Pressure
PressureReference
1000
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


Dichloromethane

Compound Details

Synonymous names
DICHLOROMETHANE
Methylene chloride
75-09-2
Methylene dichloride
Methane, dichloro-
Methylene bichloride
Methane dichloride
Solaesthin
Solmethine
Narkotil
Freon 30
Aerothene MM
Metylenu chlorek
Chlorure de methylene
Dichlormethan
Metaclen
Soleana VDA
Khladon 30
CH2Cl2
F 30 (chlorocarbon)
Methylenum chloratum
R30 (refrigerant)
RCRA waste number U080
Caswell No. 568
dichloro-methane
NCI-C50102
R 30
HCC 30
Chloride, Methylene
Bichloride, Methylene
Dichloride, Methylene
HSDB 66
CCRIS 392
dichlormethane
Methoklone
Methylenchlorid
Salesthin
NSC 406122
UN 1593
dichloro methane
Chlorodorm D
F 30
EINECS 200-838-9
UNII-588X2YUY0A
EPA Pesticide Chemical Code 042004
BRN 1730800
588X2YUY0A
DTXSID0020868
CHEBI:15767
AI3-01773
Methylene chloride [NF]
NSC-406122
Dichloromethane, HPLC Grade
DTXCID40868
EC 200-838-9
4-01-00-00035 (Beilstein Handbook Reference)
MFCD00000881
NSC406122
Methylene chloride (NF)
DICHLOROMETHANE (IARC)
DICHLOROMETHANE [IARC]
DICHLOROMETHANE (MART.)
DICHLOROMETHANE [MART.]
METHYLENE CHLORIDE (II)
METHYLENE CHLORIDE [II]
Metylenu chlorek [Polish]
METHYLENE CHLORIDE (EP MONOGRAPH)
METHYLENE CHLORIDE [EP MONOGRAPH]
Methylene chloride; Dichloromethane; DCM
MFCD00000882
Chlorure de methylene [French]
Dichloromethane (Methylene Chloride)
UN1593
DICHLOROMETHANE, NF
RCRA waste no. U080
DICHLOROMETHANE, ACS
dichioromethane
dichlormetane
dichloromeihane
dichlorometan
dichlorometane
dichloromethan
dichoromethane
dicloromethane
methylenchoride
metylenchloride
Aerothene
Driverit
Nevolin
dichlor-methane
dichlorometliane
dichlorornethane
dicliloromethane
methylenchloride
methylenechlorid
methYIenechlorid
di-chloromethane
dichloromethane-
methlyenechloride
methylenechloride
methlene chloride
methyene chloride
methylen chloride
methylene chlorie
methylene cloride
metylene chloride
Methylene choride
mehtylene chloride
methlyene chloride
methylene,chloride
methylene-chloride
dichloro -methane
dichloro- methane
methylenedichloride
Distillex DS3
Dichloromethane, ACS reagent, >=99.5%, contains 40-150 ppm amylene as stabilizer
M-clean D
methyl ene chloride
MeCl2
DCM,SP Grade
methylene di chloride
N,N-methylenechloride
dichloromethane radical
Methylene chloride ACS
Cl2CH2
H2CCl2
Dichloromethane, anhydrous
Dichloromethane, for HPLC
NCIMech_000221
WLN: G1G
Dichloromethane (DOT:OSHA)
Dichloromethane, >=99.9%
CHEMBL45967
R 30 (REFRIGERANT)
Dichloromethane, AR, >=99%
Dichloromethane (Peptide Grade)
METHYLENE CHLORIDE [MI]
METHYLENE CHLORIDE [FCC]
DTXSID20188293
DTXSID60166893
METHYLENE CHLORIDE [HSDB]
Dichloromethane, LR, >=99.5%
Dichloromethane, purification grade
dichloromethane; methylene chloride
METHYLENE CHLORIDE [VANDF]
Dichloromethane(Methylene Chloride)
Dichloromethane, analytical standard
Dichloromethane, Environmental Grade
METHYLENE CHLORIDE [USP-RS]
Tox21_202526
STL264204
AKOS009031498
InChI=1/CH2Cl2/c2-1-3/h1H
Dichloromethane [UN1593] [Poison]
Dichloromethane, ACS reagent, 99.5%
MCULE-1114735075
CAS-75-09-2
Dichloromethane, for HPLC, >=99.7%
Dichloromethane, Spectrophotometric Grade
NCGC00091504-01
NCGC00260075-01
Dichloromethane, Guaranteed Reagent Grade
SY010434
Dichloromethane 100 microg/mL in Methanol
Dichloromethane, suitable for PCB analysis
DESFLURANE IMPURITY E [EP IMPURITY]
Dichloromethane 1000 microg/mL in Methanol
D0529
D3478
M0629
NS00004151
Dichloromethane, 99%, stabilized with ethanol
Dichloromethane, for HPLC, >=99.8% (GC)
Dichloromethane, SAJ first grade, >=99.0%
Dichloromethane, Selectophore(TM), >=99.5%
C02271
D02330
Dichloromethane, analytical standard, stabilized
Dichloromethane, JIS special grade, >=99.0%
L023970
Q421748
Q425210
J-610006
Dichloromethane, 99%, stab. with ca. 50ppm amylene
Methylene Chloride HPLC grade Stabilized with Amylene
Dichloromethane, glass distilled HRGC/HPLC trace grade
Dichloromethane, TLC high-purity grade, >=99.8% (GC)
Dichloromethane HPLC, UV/IR, min. 99.8%, isocratic grade
Dichloromethane, special, 99.9%, contains 40-60 ppm Amylene
Dichloromethane, for HPLC, >=99.8%, contains amylene as stabilizer
Dichloromethane, Selectophore(TM), >=99.5% (GC), inhibitor-free
Dichloromethane, technical grade, 95%, contains 40-60 ppm Amylene
Methylene chloride, European Pharmacopoeia (EP) Reference Standard
Dichloromethane, puriss. p.a., ACS reagent, reag. ISO, >=99.9% (GC)
Dichloromethane, UV HPLC spectroscopic, 99.9%, contains 40-60 ppm Amylene
Dichloromethane, ACS reagent, >=99.5%, contains 50 ppm amylene as stabilizer
Dichloromethane, anhydrous, >=99.8%, contains 40-150 ppm amylene as stabilizer
Dichloromethane, anhydrous, contains 40-150 ppm amylene as stabilizer, ZerO2(TM), >=99.8%
Dichloromethane, biotech. grade, 99.9%, contains 40-150 ppm amylene as stabilizer
Dichloromethane, contains 40-150 ppm amylene as stabilizer, ACS reagent, >=99.5%
Dichloromethane, for HPLC, >=99.9%, contains 40-150 ppm amylene as stabilizer
Dichloromethane, puriss., meets analytical specification of Ph.??Eur., NF, >=99% (GC)
Methylene Chloride, Pharmaceutical Secondary Standard; Certified Reference Material
Dichloromethane, >=99.9%, capillary GC grade, suitable for environmental analysis, contains amylene as stabilizer
Dichloromethane, ACS spectrophotometric grade, >=99.5%, contains 50-150 ppm amylene as stabilizer
Dichloromethane, Laboratory Reagent, >=99.9% (without stabilizer, GC), contains 0.1-0.4% ethanol as stabilizer
Dichloromethane, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%, contains 40-60 ppm Amylene
Dichloromethane, puriss. p.a., ACS reagent, reag. ISO, dried, >=99.8% (GC), <=0.001% water
M.C
Residual Solvent Class 2 - Methylene chloride, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC namedichloromethane
SMILESC(Cl)Cl
InchiInChI=1S/CH2Cl2/c2-1-3/h1H2
FormulaCH2Cl2
PubChem ID6344
Molweight84.93
LogP1.5
Atoms3
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID15767
Supernatural-IDSN0454749

mVOC Specific Details

Boiling Point
DegreeReference
39.75 °C peer reviewed
Volatilization
The Henry's Law constant for dichloromethane is 3.25X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that dichloromethane is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.9 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.7 days(SRC). Half-lives for the evaporation from water of 3-5.6 hours have been determined at moderate mixing conditions(4). When released into an estuarine bay, all the chemical dissipated within 4 km of the release point in the spring and within 8 km in the winter under ice(5). Dichloromethane's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Dichloromethane is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 435 mm Hg at 25 °C(3).
Soil Adsorption
Dichloromethane has reported experimentally derived Koc values of 28(1), 36(2), 48 and 8(3). According to a classification scheme(4), these Koc values suggest that dichloromethane is expected to have very high mobility in soil. Dichloromethane is adsorbed strongly to peat moss, less strongly to clay, only slightly to dolomite limestone, and not at all to sand(5).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Cereuspromote fungal hypocrellin A production in Shiraia sp. S9isolate and deposite at the China General Microbiological Culture Collection Center (CGMCC)Xu et al. 2022
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus CereusLB agarHS-SPME/GC-MSno
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno


1,1,2,2-tetrachloroethane

Compound Details

Synonymous names
1,1,2,2-TETRACHLOROETHANE
79-34-5
s-Tetrachloroethane
Acetylene tetrachloride
Ethane, 1,1,2,2-tetrachloro-
sym-Tetrachloroethane
Bonoform
Cellon
Tetrachlorethane
Westron
1,1,2,2-Tetrachlorethane
1,1,2,2-Tetrachloraethan
1,1-Dichloro-2,2-dichloroethane
Tetrachlorure d'acetylene
RCRA waste number U209
NCI-C03554
Dichloro-2,2-dichloroethane
Tetrachloroethane [ISO]
Tetrachloroethane, 1,1,2,2-
1,1,2,2-Tetracloroetano
1,1,2,2-Czterochloroetan
NSC 60912
1,1,2,2-Tetrachloorethaan
1,1,2,2-Tetrachloro-Ethane
1L6BI049XV
DTXSID7021318
CHEBI:36026
NSC-60912
TCE (ambiguous)
Caswell No. 826
Acetosol
Tetrachloroethane (VAN)
CCRIS 578
HSDB 123
Tetrachlorure d'acetylene [French]
EINECS 201-197-8
1,1,2,2-Czterochloroetan [Polish]
1,1,2,2-Tetrachloorethaan [Dutch]
1,1,2,2-Tetrachloraethan [German]
1,1,2,2-Tetrachlorethane [French]
1,1,2,2-Tetracloroetano [Italian]
RCRA waste no. U209
EPA Pesticide Chemical Code 078601
BRN 0969206
UNII-1L6BI049XV
AI3-04597
sym-tetrachlorethane
CHCl2CHCl2
WLN: GYGYGG
R 130 (refrigerant)
1,2,2-Tetracloroetano
1,2,2-Czterochloroetan
1,2,2-Tetrachloraethan
1,2,2-Tetrachlorethane
1,2,2-Tetrachloorethaan
1,2,2-Tetrachloroethane
SCHEMBL2564
(CHCl2)2
Ethane,1,2,2-tetrachloro-
4-01-00-00144 (Beilstein Handbook Reference)
CHEMBL47258
TETRACHLOROETHANE [MI]
1,1,2,2,-tetrachloroethane
1,1,2,2-tetra chloroethane
DTXCID201318
TETRACHLOROETHANE [HSDB]
NSC60912
1,1,2,2-tetrakis(chloranyl)ethane
Tox21_200074
MFCD00000848
AKOS009029114
ETHANE,1,1,2,2-TETRACHLORO
MCULE-4029260741
UN 1702
1,1,2,2-TCE
CAS-79-34-5
NCGC00091543-01
NCGC00091543-02
NCGC00257628-01
1,1,2,2-TETRACHLOROETHANE [IARC]
NS00010827
S0654
T0063
EN300-19275
C19534
1,1,2,2-Tetrachloroethane, analytical standard
1,1,2,2-Tetrachloroethane, reagent grade, 97%
A839654
Q161275
InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2
J-503708
1 pound not1 pound not2 pound not2-tetrachloroethane
1,1,2,2-Tetrachloroethane, reagent grade, >=98.0%
1,1,2,2-Tetrachloroethane 100 microg/mL in Methanol
F0001-2074
1,1,2,2-Tetrachloroethane, JIS special grade, >=97.0%
Microorganism:

Yes

IUPAC name1,1,2,2-tetrachloroethane
SMILESC(C(Cl)Cl)(Cl)Cl
InchiInChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H
FormulaC2H2Cl4
PubChem ID6591
Molweight167.8
LogP2.4
Atoms6
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID36026
Supernatural-IDSN0311492

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNANABoots et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusMueller–HintonTD/GC-MSno


1,5-dichloroanthracene-9,10-dione

Compound Details

Synonymous names
1,5-Dichloroanthraquinone
82-46-2
1,5-dichloroanthracene-9,10-dione
9,10-Anthracenedione, 1,5-dichloro-
1,5-Dichloro-9,10-anthraquinone
1,5-Dichloranthrachinon
ANTHRAQUINONE, 1,5-DICHLORO-
1, 5-Dichloroanthraquinone
S335V6MF9E
1,5-Dichloroanthra-9,10-quinone
1,5-dichloro-9,10-anthracenedione
NSC-13969
1,5-Dichloranthrachinon [Czech]
EINECS 201-424-0
NSC 13969
UNII-S335V6MF9E
AI3-38301
1,5-Dichloro-9,10-anthracenedione; 1,5-Dichloro-9,10-anthraquinone; 1,5-Dichloroanthraquinone; NSC 13969
NSC13969
9, 1,5-dichloro-
1,5-Dichloroantraquinone
Maybridge1_002222
Anthraquinone,5-dichloro-
CBMicro_015239
1,5-bischloroanthraquinone
1,5-dichloro anthraquinone
1,5-dichloro-anthraquinone
SCHEMBL125609
DTXSID3058874
HMS547M22
1,5-Dichloroanthraquinone, 96%
CCG-41659
MFCD00001190
STK054157
WLN: L C666 BV IVJ DG KG
1,5-Dichloroanthra-9,10-quinone #
AKOS001583243
CS-W012310
AC-11726
AS-14370
BIM-0015275.P001
D0328
EU-0066588
NS00038203
1,5-dichloro-9,10-dihydroanthracene-9,10-dione
SR-01000631719-1
W-104174
Q27288514
InChI=1/C14H6Cl2O2/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6
Microorganism:

Yes

IUPAC name1,5-dichloroanthracene-9,10-dione
SMILESC1=CC2=C(C(=C1)Cl)C(=O)C3=C(C2=O)C(=CC=C3)Cl
InchiInChI=1S/C14H6Cl2O2/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6H
FormulaC14H6Cl2O2
PubChem ID6711
Molweight277.1
LogP4.1
Atoms18
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationquinones halogenated compounds chlorides benzenoids aromatic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


1,2,4-trichloro-5-nitrobenzene

Compound Details

Synonymous names
2,4,5-TRICHLORONITROBENZENE
89-69-0
1,2,4-Trichloro-5-nitrobenzene
Benzene, 1,2,4-trichloro-5-nitro-
1-Nitro-2,4,5-trichlorobenzene
5-Nitro-1,2,4-trichlorobenzene
3,4,6-Trichloronitrobenzene
2,4,5-trichloro-1-nitrobenzene
0YFY8PZD2M
DTXSID5026203
1,4,5-Trichloro-2-nitrobenzene
NSC-50660
NSC-56980
NSC-60975
2,5-Trichloronitrobenzene
WLN: WNR BG DG EG
1,4-Trichloro-5-nitrobenzene
Benzene,2,4-trichloro-5-nitro-
EINECS 201-931-7
NSC 50660
BRN 1959066
NSC60975
UNII-0YFY8PZD2M
MLS002152857
2,4,5-trichloronitro-benzene
DTXCID206203
SCHEMBL1626066
CHEMBL1323107
HMS3039M11
NSC50660
NSC56980
Tox21_200937
MFCD00007072
AKOS005149655
CAS-89-69-0
TRICHLORONITROBENZENE, 2,4,5-
1,2,4-tris(chloranyl)-5-nitro-benzene
NCGC00090855-01
NCGC00090855-02
NCGC00258491-01
AC-23991
PS-10355
SMR001224481
CS-0204672
NS00039338
T0387
1,2,4-Trichloro-5-nitrobenzene, AldrichCPR
E78965
EN300-100818
A843281
W-100364
Q27237347
InChI=1/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2
2,4,5-Trichloronitrobenzene;1,2,4-Trichloro-5-nitrobenzene;5-Nitro-1,2,4-trichlorobenzene
Microorganism:

Yes

IUPAC name1,2,4-trichloro-5-nitrobenzene
SMILESC1=C(C(=CC(=C1Cl)Cl)Cl)[N+](=O)[O-]
InchiInChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
FormulaC6H2Cl3NO2
PubChem ID6983
Molweight226.4
LogP3.5
Atoms12
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitrogen compounds halogenated compounds chlorides benzenoids aromatic compounds

mVOC Specific Details

Boiling Point
DegreeReference
287.77777777777777 median, convertet to C

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


1-chloro-3-methylbutane

Compound Details

Synonymous names
1-CHLORO-3-METHYLBUTANE
Isoamyl chloride
107-84-6
Butane, 1-chloro-3-methyl-
3-Methylbutyl chloride
Isopentyl chloride
4-Chloro-2-methylbutane
1-Chloro-3,3-dimethylpropane
87D3ZL9F7A
NSC-6528
MFCD00013693
isoamylchlorid
UNII-87D3ZL9F7A
NSC 6528
EINECS 203-525-5
Butane,1-chloro-3-methyl-
ISOAMYL CHLORIDE [MI]
SCHEMBL352000
SCHEMBL9258038
DTXSID2059354
NSC6528
STL280307
AKOS000262238
MCULE-9017922949
DB-040789
NS00023480
EN300-19877
D89213
Q27269816
InChI=1/C5H11Cl/c1-5(2)3-4-6/h5H,3-4H2,1-2H
Microorganism:

Yes

IUPAC name1-chloro-3-methylbutane
SMILESCC(C)CCCl
InchiInChI=1S/C5H11Cl/c1-5(2)3-4-6/h5H,3-4H2,1-2H3
FormulaC5H11Cl
PubChem ID7893
Molweight106.59
LogP2.5
Atoms6
Bonds2
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Chlorobenzene

Mass-Spectra

Compound Details

Synonymous names
CHLOROBENZENE
108-90-7
Monochlorobenzene
Phenyl chloride
Benzene chloride
Chlorbenzene
Chlorobenzol
Benzene, chloro-
Monochlorbenzene
Chlorobenzen
Monochlorbenzol
Chlorbenzol
Tetrosin SP
Clorobenzene
Chloorbenzeen
Monoclorobenzene
Monochloorbenzeen
Chlorobenzenu
chloro-benzene
Chlorobenzene, mono-
PhCl
NCI-C54886
chloro benzene
4-chlorobenzene
CP 27
NSC 8433
Abluton T30
IP Carrier T 40
NSC-8433
EINECS 270-127-6
68411-45-0
MCB
DTXSID4020298
CHEBI:28097
Benzene-13C6, chloro- (9CI)
K18102WN1G
MFCD00000530
Chloorbenzeen [Dutch]
Chlorobenzen [Polish]
Chlorobenzenu [Czech]
Caswell No. 183A
Chlorobenzene, analytical standard
Clorobenzene [Italian]
I P Carrier T 40
Monochlorbenzol [German]
Monochloorbenzeen [Dutch]
Monoclorobenzene [Italian]
HSDB 55
CCRIS 1357
C6H5Cl
EINECS 203-628-5
UN1134
RCRA waste no. U037
EPA Pesticide Chemical Code 056504
chlorobezene
chorobenzene
chlor-benzene
chloranylbenzene
p-chlorobenzene
UNII-K18102WN1G
1-chlorobenzene
3-chlorobenzene
AI3-07776
p-chlorobenzene-
mono-chlorobenzene
Chlorobenzol(DOT)
Ph-Cl
Chloorbenzeen(DUTCH)
Chlorobenzen(POLISH)
Clorobenzene(ITALIAN)
Chlorobenzene ACS grade
Chlorobenzene(ITALIAN)
Monochlorbenzol(GERMAN)
Monochloorbenzeen(DUTCH)
WLN: GR
CHLOROBENZENE [MI]
Monoclorobenzene(ITALIAN)
bmse001030
EC 203-628-5
SCHEMBL2044
CHLOROBENZENE [HSDB]
BIDD:ER0289
CHEMBL16200
DTXCID40298
Chlorobenzene, LR, >=99%
CHLOROBENZENE [USP-RS]
Chlorobenzene (ACD/Name 4.0)
Chlorobenzene, p.a., 99.5%
Chlorobenzene, AR, >=99.5%
NSC8433
Chlorobenzene, anhydrous, 99.8%
AMY40791
Chlorobenzene, for HPLC, 99.9%
Tox21_201223
STL282731
Chlorobenzene, ReagentPlus(R), 99%
AKOS000120122
MCULE-2469021740
UN 1134
Chlorobenzene 10 microg/mL in Isooctane
Chlorobenzene 100 microg/mL in Methanol
Chlorobenzene, ACS reagent, >=99.5%
NCGC00091678-01
NCGC00091678-02
NCGC00258775-01
CAS-108-90-7
PS-11980
Chlorobenzene, SAJ first grade, >=99.0%
C1948
NS00010206
S0645
Chlorobenzene [UN1134] [Flammable liquid]
Chlorobenzene, SAJ special grade, >=99.5%
EN300-18065
C06990
Chlorobenzene, anhydrous, ZerO2(TM), 99.8%
Chlorobenzene, UV HPLC spectroscopic, 99.5%
A801940
Q407768
J-002203
J-520025
F0001-0183
InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5
Chlorobenzene, puriss. p.a., ACS reagent, >=99.5% (GC)
Chlorobenzene, Pharmaceutical Secondary Standard; Certified Reference Material
Chlorobenzene, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)
Microorganism:

Yes

IUPAC namechlorobenzene
SMILESC1=CC=C(C=C1)Cl
InchiInChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
FormulaC6H5Cl
PubChem ID7964
Molweight112.55
LogP2.9
Atoms7
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationbenzenoids chlorides halogenated compounds aromatic compounds
CHEBI-ID28097
Supernatural-IDSN0236590

mVOC Specific Details

Boiling Point
DegreeReference
131.6 °C peer reviewed
Volatilization
The measured Henry's Law constant for chlorobenzene is 3.11X10-3 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that chlorobenzene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.3 days(SRC). Chlorobenzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Chlorobenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 12 mm Hg(3). Chlorobenzene applied to soil at a uniform concentration of 1 kg/ha at depths of 1 cm and 10 cm underwent 86.5 and 23.4% loss, respectively, in a day; volatilization half-lives of 0.3 and 12.6 days, respectively, were estimated from this data(4). Volatilization half-lives of 13, 21, and 4.6 days were estimated for chlorobenzene using data obtained from an experimental marine mesocosm under simulated winter, spring, and summer conditions, respectively(5). Chlorobenzene was removed within 8 days in sterile pond water incubated in bottles open to the atmosphere(6). Volatilization rates of chlorobenzene from the wastewater-dependent constructed Tres Rios Demonstration Wetlands near Phoenix, AZ ranged from 5.11X10-6 to 8.48X10-6 sec-1, corresponding to a half-life of approximately 9 hours(7). In a closed aerated laboratory system simulating arable soil exposed to 14-C radio-labeled chlorobenzene, analysis of trapped 14-CO2 and 14-C chlorobenzene gas indicated that volatilization was the main loss mechanism with mineralization having minor importance(8).
Literature: (1) Shiu WY, Mackay D; J Chem Eng Data 42: 27-30 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., New York, NY: Hemisphere Pub Corp, Vol 3 (1987) (4) Jury WA et al; J Environ Qual 13: 572-9 (1984) (5) Wakeham SG et al; Environ Sci Technol 17: 611-7 (1983) (6) Bouwer EJ; J Environ Eng 115: 741-55 (1989) (7) Keefe SH et al; Environ Sci Technol 38: 2209-26 (2004) (8) Brahushi F et al; Fresenius Environmental Bulletin 11(9a): 599-604 (2002)
Soil Adsorption
Koc values of 313.1 and 146.5 were measured on Captina silt loam (1.49% organic carbon) and McLaurin sandy loam, (0.66% organic carbon), respectively(1). Equilibrium sorption constant (Ks) values of 0.295 and 0.09 were determined in Eustis fine sand (13 g/kg clay, 32 g/kg silt, 955 g/kg sand, 3.9 g/kg organic carbon) and Tampa (6 g/kg clay, 23 g/kg silt, 971 g/kg sand, and 1.3 g/kg organic carbon) soils, respectively(2); corresponding Koc values are 76 and 69(SRC). Equilibrium sorption coefficients of 0.014 and 10.20 were measured on Borden (98% sand, 1% silt, 1% clay, 0.29% organic carbon) and Mt. Lemmon (60.3% sand, 24.0% silt, 15.7% clay, 12.6% organic carbon) soils, respectively(3); corresponding Koc values are 4.8 and 81(SRC). According to a classification scheme(4), these Koc values suggest that chlorobenzene is expected to have moderate to very high mobility in soil(SRC). The sorption isotherm for chlorobenzene onto muck soil (49.0% organic carbon) was linear(5). A Kd value of 166.34 was measured for chlorobenzene using dewatered activated sludge (18% solids) that had been dried and sieved; 3.28% of the chlorobenzene was desorbed during the desorption phase of the experiment(6). Partition coefficients of 0.35, 0.33, and 0.38 were measured for chlorobenzene on primary sludge, mixed liquor solids, and digested sludge, respectively(7). Sorption coefficients of 0.48 and 0.29 were measured on primary sludge and anaerobically digested sludge, respectively(8). Partition coefficients of 48 and 29 were measured in high organic carbon (14.5%) and low organic carbon (3.6%) Sherman Island sediments, respectively(9).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-8 (1992) (2) Brusseau ML; Environ Toxicol Chem 12: 1835-46 (1993) (3) Hu Q et al; Environ Toxicol Chem 14: 1133-40 (1995) (4) Swann RL et al; Res Rev 85: 23 (1983) (5) Sheng G et al; Environ Sci Technol 30: 1553-7 (1996) (6) Selvakumar A, Hsieh HN; Int J Environ Stud 30: 313-9 (1987) (7) Dobbs RA et al; Int Conf Innovative Biol Treat Toxic Wastewaters; Scholze, RJ Jr, eds; pp 585-601 (1987) (8) Dobbs RA et al; Environ Sci Technol 23: 1092-7 (1989) (9) Knezovich JP, Harrison FL; Ecotoxicol Environ Safety 15: 226-41 (1988)
Vapor Pressure
PressureReference
12.0 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaSerratia Plymuthicanamaize rhizosphere, NetherlandsGarbeva et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCollimonas FungivoransHeadspace trapping/GC-MSno
ProkaryotaSerratia Plymuthicasand containing artificial root exudatesGC/MSno


1-chlorobutane

Compound Details

Synonymous names
1-Chlorobutane
109-69-3
Butyl chloride
N-BUTYL CHLORIDE
Butane, 1-chloro-
Chlorure de butyle
NBC wormer
N-Propylcarbinyl chloride
Sure Shot
chlorobutane
n-Chlorobutane
NCI-C06155
NSC 8419
CCRIS 1389
1-CHLORO-BUTANE
HSDB 4167
UNII-ZP7R667SGD
EINECS 203-696-6
ZP7R667SGD
BRN 1730909
BUTYLCHORIDE
DTXSID8020206
AI3-15309
NSC-8419
MFCD00001009
Butane, chloro-
DTXCID00206
EC 203-696-6
4-01-00-00246 (Beilstein Handbook Reference)
NCGC00091059-01
1-chlorbutane
Chlorobutane, 1-
Chlorure de butyle [French]
CAS-109-69-3
Butyl chloride [NF]
n-butylchloride
n-chlorbutane
chloro-n-butane
Butane,chloro-
25154-42-1
n-butyl-chloride
1-chloranylbutane
chloromethylpropane
NBC Kaps Wormer
n-BuCl
CHLOROBUTANES
normal butyl chloride
n-C4H9Cl
Happy Jack Worm Capsules
1-Chlorobutane, HPLC Grade
WLN: G4
BUTYL CHLORIDE [HSDB]
CHEMBL47259
N-BUTYL CHLORIDE [MI]
1-Chlorobutane, p.a., 99%
NSC8419
Tox21_111072
Tox21_200865
1-Chlorobutane, anhydrous, 99.5%
BBL012221
STL163562
AKOS000118759
N-BUTYL CHLORIDE [GREEN BOOK]
DB11534
MCULE-5329900290
1-Chlorobutane, ReagentPlus(R), 99%
1-Chlorobutane, for HPLC, >=99.8%
NCGC00091059-02
NCGC00258419-01
1-Chlorobutane, HPLC grade, >=99.5%
1-Chlorobutane, purum, >=99.0% (GC)
NS00007880
EN300-19284
for HPLC, inverted exclamation markY99.5%
n-Chlorobutane [UN1127] [Flammable liquid]
A802074
Q161608
InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H
J-002316
J-504525
F0001-0200
1-Chlorobutane, biotech. grade, for protein sequence analysis, >=99.8%
Microorganism:

Yes

IUPAC name1-chlorobutane
SMILESCCCCCl
InchiInChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
FormulaC4H9Cl
PubChem ID8005
Molweight92.57
LogP2.6
Atoms5
Bonds2
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides

mVOC Specific Details

Boiling Point
DegreeReference
78.5 °C peer reviewed
Volatilization
Based on a Henry's Law constant of 0.0167 atm-cu m/mol(1), the volatilization of n-butyl chloride from a model river 1 m deep, flowing at 1 m/sec with a 3 m/sec wind is 2.9 hr(2). The volatilization half-life from a model pond is 34 hr(3). Due to its high vapor pressure and Henry's Law constant and low adsorptivity to soil, n-butyl chloride should volatilize rapidly from dry and moist soils(SRC).
Soil Adsorption
Using the water solubility for n-butyl chloride, 1100 mg/l(1), the Koc can be estimated to be 93 and 102 using two recommended regression equations(2,SRC). These estimates indicate that n-butyl chloride will have high mobility in soil(3).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus AmyloliquefaciensLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus AmyloliquefaciensNAMülner et al. 2020
ProkaryotaBacillus PumilusNAMülner et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus Amyloliquefaciensnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Pumilusnutrient agarHS-SPME/GC-MSno


1,2,4,5-tetrachloro-3-nitrobenzene

Compound Details

Synonymous names
TECNAZENE
117-18-0
1,2,4,5-Tetrachloro-3-nitrobenzene
2,3,5,6-Tetrachloronitrobenzene
Tecnazen
Folosan
Fusarex
Myfusan
Arena
Nebulin
TCNB
Hickstor
Turbostore
Easytec
Hystore
TETRACHLORONITROBENZENE
Altritan
Bygran
Chipman 3,142
Fumite
Hytec
Teknazen
Fumite Techalin
New Hystore
Fusarex G
Fusarex T
Benzene, 1,2,4,5-tetrachloro-3-nitro-
Storite SS
2,3,5,6-Tetrachloro-1-nitrobenzene
Folosan (VAN)
Napotate
Folosan DB 905
Tecnazene [BSI:ISO]
Folosan DB-905
Tetrachloronitrobenzene (VAN)
New hystor
2,3,5,6-Tetrachlor-1-nitrobenzol
2,3,5,6-Tetrachlor-3-nitrobenzol
2,3,5,6-TCNB
Chipman 3142
Benzene, 3-nitro-1,2,4,5-tetrachloro-
02X6KNJ5EE
DTXSID0026098
CHEBI:82044
NSC-10235
1-Nitro-2,3,5,6-tetrachlorobenzene
NCGC00091759-02
Tecnacene (2,3,5,6-Tetrachloronitrobenzene)
Teknazen [Czech]
Tecnazen [German]
Caswell No. 831
Tecnazene [ISO]
CCRIS 5939
HSDB 1772
EINECS 204-178-2
NSC 10235
UNII-02X6KNJ5EE
EPA Pesticide Chemical Code 055201
BRN 1973805
Tecgran
Tecnazine
Tubodust
Tubostore
Hystor
AI3-22329
Quad store
Quad-keep
2,3,5,6-Tetrachlor-1-nitrobenzol [German]
2,3,5,6-Tetrachlor-3-nitrobenzol [German]
Tripart arena 6
New hickstor 6
Ashlade TCNB
Fumite TCNB
Neb protein, rat
2,3,5,6-Tetrachloronitrobenzene, 1,2,4,5-Tetrachloro-3-nitrobenzene, 1-Nitro-2,3,5,6-tetrachlorobenzene, 2,3,5,6-Tetrachloro-1-nitrobenzene, Chipman 3142, Folos
Fumite TCNB smoke
Neb protein, mouse
NEB protein, human
Hystor 10
Nebulin protein, rat
Tecnazene 10 microg/mL in Cyclohexane
Tecnazene 100 microg/mL in Isooctane
Tripart arena granules
Nebulin protein, human
Nebulin protein, mouse
Tecnazene, BSI, ISO
TECNAZENE [HSDB]
CHIPMAN-3142
SCHEMBL64355
MLS002415680
2,5,6-Tetrachloronitrobenzene
WLN: WNR BG CG EG FG
DTXCID506098
CHEMBL1420059
2,5,6-Tetrachlor-3-nitrobenzol
Benzene, tetrachloronitro- (9CI)
1,4,5-Tetrachloro-3-nitrobenzene
2,5,6-Tetrachloro-1-nitrobenzene
NSC10235
EINECS 249-239-4
Tox21_400013
DB 905
MFCD00007066
NSC 57595
Tecnazene 100 microg/mL in Ethanol
benzene, 2,3,5,6-tetrachloronitro-
AKOS015889190
AKOS040744604
Benzene,2,4,5-tetrachloro-3-nitro-
1,2,4, 5-Tetrachloro-3-nitrobenzene
1,2,4,5-Tetrachloro-3-nitro-Benzene
2,3,5, 6-Tetrachloro-1-nitrobenzene
3-Nitro-1,2,4,5-tetrachloro-Benzene
NCGC00091759-01
NCGC00091759-03
BS-25977
CAS-117-18-0
SMR001253787
DB-041354
HY-121935
CS-0083696
NS00003436
T0624
Tecnazene, PESTANAL(R), analytical standard
2,3,5, 6-Tetrachlor-3-nitrobenzol(GERMAN)
C18897
EN300-270070
G79763
A858394
J-003529
Q1642234
1,2,4,5-Tetrachloro-3-nitrobenzene, Standard for quantitative NMR, TraceCERT(R)
Microorganism:

No

IUPAC name1,2,4,5-tetrachloro-3-nitrobenzene
SMILESC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl
InchiInChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
FormulaC6HCl4NO2
PubChem ID8330
Molweight260.9
LogP3.9
Atoms13
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitrogen compounds halogenated compounds chlorides benzenoids aromatic compounds
CHEBI-ID82044
Supernatural-IDSN0437494

mVOC Specific Details

Boiling Point
DegreeReference
304 °C peer reviewed
Volatilization
Tecnazene is rapidly lost from sandy soil ... mainly because of its volatility.
Soil Adsorption
The Koc of tecnazene is estimated as 5750(SRC), using a log Kow of 4.38(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that tecnazene is expected to be immobile in soil.
Vapor Pressure
PressureReference
0.0018

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus NigerKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Nigerinoculated potato samplesGC-MSno


1-chloropentane

Compound Details

Synonymous names
1-CHLOROPENTANE
543-59-9
Pentyl chloride
n-Amyl chloride
Pentane, 1-chloro-
Amyl chloride
n-Pentyl chloride
Pentane, chloro-
n-Butylcarbonyl chloride
1-Chloro-pentane
29656-63-1
0EG9MSD3NK
NSC-7898
UNII-0EG9MSD3NK
HSDB 1071
1-chloranylpentane
NSC 7898
EINECS 208-846-4
AI3-24334
1-Chloropentane, 99%
AMYL CHLORIDE [MI]
SCHEMBL3164
WLN: G5
CHEMBL348039
1-CHLOROPENTANE [HSDB]
DTXSID40870603
NSC7898
MFCD00001015
STL280309
AKOS009158473
MCULE-4412759460
UN 1107
LS-13083
DB-052545
NS00043234
EN300-176712
A830122
Q161610
J-504535
InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H
7CL
Microorganism:

Yes

IUPAC name1-chloropentane
SMILESCCCCCCl
InchiInChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3
FormulaC5H11Cl
PubChem ID10977
Molweight106.59
LogP2.6
Atoms6
Bonds3
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides

mVOC Specific Details

Boiling Point
DegreeReference
107.9 °C peer reviewed
Volatilization
The Henry's Law constant for n-amyl chloride is 2.38X10-2 atm-cu m/mole(1). This Henry's Law constant indicates that n-amyl chloride is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4 days(SRC). n-Amyl chloride's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Amyl chloride is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 32.9 mm Hg(3).
Soil Adsorption
The Koc of n-amyl chloride is estimated as 240(SRC), using a log Kow of 2.73(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-amyl chloride is expected to have moderate mobility in soil(SRC).

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPaenibacillus PolymyxaNAMülner et al. 2021
ProkaryotaBacillus LicheniformisNAMülner et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPaenibacillus PolymyxaNA mediaHS-SPME/GC-MSno
ProkaryotaBacillus Licheniformisnutrient agarHS-SPME/GC-MSno


Chloro(iodo)methane

Mass-Spectra

Compound Details

Synonymous names
CHLOROIODOMETHANE
593-71-5
chloro(iodo)methane
iodochloromethane
Methane, chloroiodo-
Methylene chloroiodide
chloro-iodomethane
X7AF9WG7CX
MFCD00001078
Chloroiodomethane; Chloromethyl iodide
Chloromethyl iodide
Chloro-iodo-methane
chloroiodo-methane
EINECS 209-804-8
ClCH2I
ICH2Cl
Chloroiodomethane, 97%
UNII-X7AF9WG7CX
SCHEMBL35847
PJGJQVRXEUVAFT-UHFFFAOYSA-
AMY2690
DTXSID50208034
CHEBI:218584
Chloroiodomethane stabilized over Cu
c1179
AKOS015850790
InChI=1/CH2ClI/c2-1-3/h1H2
BP-10639
DB-053375
CS-0015110
NS00080258
D78022
EN300-101035
A832287
Q421730
F0001-1556
Microorganism:

Yes

IUPAC namechloro(iodo)methane
SMILESC(Cl)I
InchiInChI=1S/CH2ClI/c2-1-3/h1H2
FormulaCH2ClI
PubChem ID11644
Molweight176.38
LogP1.6
Atoms3
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID218584
Supernatural-IDSN0286910

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaRoseovarius Sp.n/aNASchulz and Dickschat 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaRoseovarius Sp.n/an/ano


2-chloro-2-nitropropane

Compound Details

Synonymous names
2-CHLORO-2-NITROPROPANE
594-71-8
Propane, 2-chloro-2-nitro-
2-chloro-2-nitro-propane
47BO4I4HL2
DTXSID7024798
NSC-3642
CCRIS 5998
HSDB 1407
NSC 3642
EINECS 209-853-5
UNII-47BO4I4HL2
AI3-15635
NSC3642
WLN: WNXG1&1
MLS002454363
CHEMBL442666
DTXCID704798
SCHEMBL6703204
CHEBI:229348
HMS3039H15
CHLORO-2-NITROPROPANE, 2-
Tox21_200336
AKOS006272595
MCULE-9123451241
2-CHLORO-2-NITROPROPANE [HSDB]
NCGC00090815-01
NCGC00090815-02
NCGC00257890-01
CAS-594-71-8
SMR001371987
NS00034175
Q27259041
Microorganism:

Yes

IUPAC name2-chloro-2-nitropropane
SMILESCC(C)([N+](=O)[O-])Cl
InchiInChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3
FormulaC3H6ClNO2
PubChem ID11673
Molweight123.54
LogP1.3
Atoms7
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationhalogenated compounds nitrogen compounds chlorides
CHEBI-ID229348

mVOC Specific Details

Boiling Point
DegreeReference
134 °C peer reviewed
Vapor Pressure
PressureReference
8.5 MM HG @ 25 DEG CPatty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 2080

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaRalstonia SolanacearumnanaSpraker et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSno


2-chloropropanoic Acid

Compound Details

Synonymous names
2-Chloropropionic acid
2-CHLOROPROPANOIC ACID
598-78-7
Propanoic acid, 2-chloro-
Propionic acid, 2-chloro-
alpha-Chloropropionic acid
R(+)-2-Chloropropionic acid
.alpha.-Chloropropionic acid
Propionic acid, .alpha.-chloro-
2-Chloropropionate
ADV1WUE1NB
Propanoic acid, chloro-
(+/-)-2-Chloropropionic acid
.alpha.-Monochloropropionic acid
DTXSID0021545
NSC-173
Chloropropionic acid
(+/-)-2-CHLOROPROPANOIC ACID
28554-00-9
alpha-Monochloropropionic acid
Propionic acid, alpha-chloro-
HSDB 5713
(R)-(+)-2-ChloropropionicAcid
NSC 173
UNII-ADV1WUE1NB
EINECS 209-952-3
UN2511
BRN 1720259
AI3-18182
MFCD00064205
CH3CHClCOOH
2-chloroproprionic acid
2-chloro-propionic acid
WLN: QVYG1
alpha-chloro-propionic acid
EC 209-952-3
NCIOpen2_009382
SCHEMBL24339
0-02-00-00248 (Beilstein Handbook Reference)
2-Chloropropionic acid, 92%
DTXCID301545
NSC173
CHEMBL1743205
(S)-(-)-2-ChloropropionicAcid
AMY4045
(RS)-(+)-2-chloropropionic acid
BCP11281
STR00768
(RS)-2-CHLOROPROPANOIC ACID
(RS)-2-CHLOROPROPIONIC ACID
Tox21_200650
(+)-2-Chloropropionic acid, 94%
MFCD00004224
NSC401806
AKOS000121295
AKOS016843695
NSC-401806
2-CHLOROPROPANOIC ACID [WHO-DD]
NCGC00258204-01
62138-52-7
CAS-598-78-7
SY018972
DB-353182
(+/-)-.ALPHA.-CHLOROPROPANOIC ACID
NS00006498
EN300-22778
.ALPHA.-CHLOROPROPIONIC ACID, (+/-)-
2-Chloropropionic acid [UN2511] [Corrosive]
Q209361
(R)-2-chloropropanoic acid;D-2-Chloropropionic acid
F2190-0290
Z147646840
Microorganism:

Yes

IUPAC name2-chloropropanoic acid
SMILESCC(C(=O)O)Cl
InchiInChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)
FormulaC3H5ClO2
PubChem ID11734
Molweight108.52
LogP0.8
Atoms6
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationorganic acids halogenated compounds chlorides carboxylic acids acids

mVOC Specific Details

Boiling Point
DegreeReference
186 °C peer reviewed
Volatilization
Based on an estimated Henry's Law constant of 2.6X10-7 atm-cu m/mole at 25 °C(1), 2-chloropropanoic acid is not expected to volatilize from water or moist soil to the atmosphere. Volatilization from water will be slower than water itself(2,SRC). An estimated vapor pressure for 2-chloropropanoic acid of 2.1 mm Hg at 25 °C(3) indicates that it may rapidly volatilize from dry soil to the atmosphere(SRC). The pKa of 2-chloropropanoic acid, 2.80(4), indicates that it will be essentially completely ionized under environmentally significant pHs of 5-9(SRC). The ionized form of 2-chloropropanoic acid will not significantly volatilize to the atmosphere(SRC).
Soil Adsorption
Based on an estimated log octanol/water partition coefficient of 0.76(1), the soil adsorption coefficient for 2-chloropropanoic acid can be estimated to be 62(SRC) using a regression-derived equation(2). The magnitude of this value indicates that it will display high mobility in soil(3). The chemical structure of chlorinated aliphatic acids was described as one that suggests little or no adsorption to a soil colloid(4).
Vapor Pressure
PressureReference
1.06

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


3,4,5,6-tetrachlorophthalic Acid

Compound Details

Synonymous names
TETRACHLOROPHTHALIC ACID
632-58-6
3,4,5,6-Tetrachlorophthalic acid
Phthalic acid, perchloro-
Phthalic acid, tetrachloro-
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-
Tetrachlorophthalic Acid Hemihydrate
110471-67-5
3,4,5,6-Tetrachloro-1,2-benzenedicarboxylic acid
W0ENH3M7X7
3,4,5,6-tetrachlorobenzene-1,2-dicarboxylic acid
NSC-193510
58086-90-1
C8H2Cl4O4
EINECS 211-181-2
UNII-W0ENH3M7X7
NSC 193510
BRN 1914906
AI3-16302
3,4,5,6-Tetrachlorophthalicacid
Phthalic acid, 3,4,5,6-tetrachloro-
SCHEMBL27772
3-09-00-04205 (Beilstein Handbook Reference)
DTXSID6060896
BBL002795
MFCD29035077
NSC193510
STK371251
3,4,5,6-Tetrachlorophthalic acid #
AKOS005445642
AC-4659
GS-6683
tetrachlorobenzene-1,2-dicarboxylic acid
1,2-Benzenedicarboxylic acid, tetrachloro-
DB-054442
NS00000491
T0070
D70427
A834299
W-104921
Q27292133
InChI=1/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16
Microorganism:

No

IUPAC name3,4,5,6-tetrachlorophthalic acid
SMILESC1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O)C(=O)O
InchiInChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
FormulaC8H2Cl4O4
PubChem ID12442
Molweight303.9
LogP3.5
Atoms16
Bonds2
H-bond Acceptor4
H-bond Donor2
Chemical Classificationorganic acids heterocyclic compounds chlorides carboxylic acids benzenoids aromatic compounds acids
Supernatural-IDSN0424042

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno


2-chloro-2-methylpropanal

Compound Details

Synonymous names
Propanal, 2-chloro-2-methyl-
2-CHLORO-2-METHYLPROPANAL
917-93-1
2-Chloroisobutyraldehyde
2-Chloro-2-methylpropionaldehyde
2-chloro-2-methyl-propionaldehyde
EINECS 213-036-9
2-chloro-2-methyl propanal
SCHEMBL2332935
DTXSID2061276
AKOS015904589
NS00039410
Microorganism:

Yes

IUPAC name2-chloro-2-methylpropanal
SMILESCC(C)(C=O)Cl
InchiInChI=1S/C4H7ClO/c1-4(2,5)3-6/h3H,1-2H3
FormulaC4H7ClO
PubChem ID13513
Molweight106.55
LogP0.9
Atoms6
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes chlorides halogenated compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno