Results for:
Species: Pectobacterium carotovorum

3-ethylsulfanylpropanal

Compound Details

Synonymous names
3-(Ethylsulfanyl)propanal
5454-45-5
3-ethylsulfanylpropanal
3-(Ethylthio)propanal
NSC23185
3-(Ehtylthio)propanal
3-(ethylthio)propionaldehyde
3-(Ethylsulfanyl)propanal #
SCHEMBL1709995
DTXSID40969768
IJFYCEHUNPYKIH-UHFFFAOYSA-N
NSC-23185
AKOS012339723
EN300-129036
Microorganism:

Yes

IUPAC name3-ethylsulfanylpropanal
SMILESCCSCCC=O
InchiInChI=1S/C5H10OS/c1-2-7-5-3-4-6/h4H,2-3,5H2,1H3
FormulaC5H10OS
PubChem ID229467
Molweight118.2
LogP0.7
Atoms7
Bonds4
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaldehydes sulfur compounds thioethers sulfides

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAFilipiak et al. 2012
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Aeruginosatryptic soy brothTD/GC-MSno
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


N-ethenylmethanimine

Compound Details

Synonymous names
Ethenamine, N-methylene-
38239-27-9
2-aza-1,3-butadiene
N-ethenylmethanimine
N-Methylenevinylamine
N-Methylene-ethenamine
N-Methylene-N-vinylamine
N-Methylene-N-vinylamine #
DTXSID00191629
CHEBI:184502
TUVFMMNANXKTRP-UHFFFAOYSA-N
DB-266486
Microorganism:

Yes

IUPAC nameN-ethenylmethanimine
SMILESC=CN=C
InchiInChI=1S/C3H5N/c1-3-4-2/h3H,1-2H2
FormulaC3H5N
PubChem ID37987
Molweight55.08
LogP2
Atoms4
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationamines nitrogen compounds
CHEBI-ID184502

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber RufumNAMarch et al. 2006
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber RufumPressure balanced head-space sampling and GC/TOF-MSno
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


Diethyl Benzene-1,2-dicarboxylate

Mass-Spectra

Compound Details

Synonymous names
DIETHYL PHTHALATE
84-66-2
Ethyl phthalate
phthalic acid diethyl ester
Anozol
diethyl benzene-1,2-dicarboxylate
Diethylphthalate
Neantine
Phthalol
Solvanol
Diethyl o-phthalate
Palatinol A
Placidol E
Unimoll DA
Phthalsaeurediaethylester
o-Bis(ethoxycarbonyl)benzene
Diethyl 1,2-benzenedicarboxylate
1,2-Diethyl phthalate
Estol 1550
1,2-Benzenedicarboxylic acid, diethyl ester
Di-n-ethyl phthalate
o-Benzenedicarboxylic acid diethyl ester
Diethyl o-phenylenediacetate
Phthalic acid, diethyl ester
RCRA waste number U088
Diethylester kyseliny ftalove
NCI-C60048
NSC 8905
1,2-benzenedicarboxylic acid diethyl ester
CCRIS 2675
HSDB 926
CHEBI:34698
diethyl phtalate
DPX-F5384
NSC-8905
EINECS 201-550-6
UNII-UF064M00AF
Diethyl-o-phthalate
1,2-diethyl benzene-1,2-dicarboxylate
BRN 1912500
O-phthalic acid, diethyl ester
UF064M00AF
DTXSID7021780
AI3-00329
Diethyl phthalate (NF)
Diethyl phthalate [NF]
DTXCID901780
PHTHALIC ACID ETHYL ESTER
EC 201-550-6
1,2-Benzenedicarboxylic acid, 1,2-diethyl ester
4-09-00-03172 (Beilstein Handbook Reference)
NCGC00090974-03
o-Benzenedicarboxylic acid, diethyl ester
Diethyl phthalate, 99%
68988-18-1
DIETHYL PHTHALATE (II)
DIETHYL PHTHALATE [II]
DIETHYL PHTHALATE (MART.)
DIETHYL PHTHALATE [MART.]
DIETHYL PHTHALATE (USP-RS)
DIETHYL PHTHALATE [USP-RS]
CAS-84-66-2
DIETHYL PHTHALATE (EP MONOGRAPH)
DIETHYL PHTHALATE [EP MONOGRAPH]
SMR000857334
Phthalsaeurediaethylester [German]
Diethyl phthalate, PESTANAL(R), analytical standard
Diethylester kyseliny ftalove [Czech]
RCRA waste no. U088
Phthalic acid, bis-ethyl ester
Kodaflex DEP
Diethyl phthalic acid
Diethyl Phthalate, NF
diethyl 1,2-benzenedioate
bmse000846
Epitope ID:140105
WLN: 2OVR BVO2
Diethyl phthalate, >=99%
Diethyl phthalate, 99.5%
SCHEMBL22296
dimethyphalate ,ethylphthalate
MLS001336021
MLS001336022
MLS002152901
MLS002177800
BIDD:ER0639
DIETHYL PHTHALATE (0)
CHEMBL388558
Diethyl phthalate, >=99.5%
DIETHYL PHTHALATE [HSDB]
DIETHYL PHTHALATE [INCI]
Diethyl-1,2-benzenedicarboxylate
DIETHYL PHTHALATE [VANDF]
ETHYL PHTHALATE [WHO-DD]
NSC8905
Diethyl phthalate, LR, >=99%
Phthalic acid, bis-isodecyl ester
HMS2233J05
HMS3369G01
PHTHALIC ACID,DIETHYL ESTER
Diethyl phthalate/dimethyl phthalate
STR04116
Tox21_111050
Tox21_201874
Tox21_300183
BBL011577
MFCD00009111
STL163320
AKOS000119867
MCULE-8221041887
PHTHALIC ACID ETHYL ESTER [MI]
NCGC00090974-01
NCGC00090974-02
NCGC00090974-04
NCGC00090974-05
NCGC00090974-06
NCGC00254098-01
NCGC00259423-01
benzene-1,2-dicarboxylic acid diethyl ester
CS-0013981
NS00009893
P0296
Diethyl ester of 1,2-Benzenedicarboxylic acid
EN300-20094
D03804
Diethyl phthalate, SAJ special grade, >=98.0%
Q419811
Q-200982
F1908-0104
Diethyl phthalate, European Pharmacopoeia (EP) Reference Standard
Diethyl phthalate, United States Pharmacopeia (USP) Reference Standard
Diethyl Phthalate, Pharmaceutical Secondary Standard; Certified Reference Material
InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H
Microorganism:

Yes

IUPAC namediethyl benzene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC=CC=C1C(=O)OCC
InchiInChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
FormulaC12H14O4
PubChem ID6781
Molweight222.24
LogP2.5
Atoms16
Bonds6
H-bond Acceptor4
H-bond Donor0
Chemical Classificationbenzenoids esters aromatic compounds
CHEBI-ID34698
Supernatural-IDSN0088879

mVOC Specific Details

Boiling Point
DegreeReference
295 °C peer reviewed
Volatilization
The Henry's Law constant for diethyl phthalate is estimated as 6.1X10-7 atm-cu m/mole(SRC) derived from its vapor pressure, 2.1X10-3 mm Hg(1), and water solubility, 1,080 mg/L(2). This Henry's Law constant indicates that diethyl phthalate is expected to be essentially nonvolatile from water surfaces(3). Diethyl phthalate is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Hinckley DA et al; J Chem Eng Data 35: 232-37 (1990) (2) Howard PH et al; Environ Tox Chem 4: 653-61 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
A Koc value of diethyl phthalate of 1,726 was measured in podzol soil at pH 2.8 and 4.85% carbon, a value of 704 in alfisol soil at pH 6.7 and 1.25% carbon, a value of 320 in sediment at pH 7.1 and 1.58% carbon(1). An experimental log Koc of 1.99 was determined from unsaturated soil columns at pH 4.8(2). A Koc value of 69 was determined from measurements on soil samples from Broome County, NY(3). According to a classification scheme(4), these Koc values suggest that diethyl phthalate is expected to have low to high mobility in soil.
Literature: (1) Vonopen B et al; Chemosphere 22: 285-304 (1991) (2) Zurmuehl T et al; J Contam Hydrol 8: 111-33 (1991) (3) Russel DJ, McDuffie B; Chemosphere 15: 1003-21 (1986) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.1X10-3 mm Hg at 25 deg CHinckley DA; J Chem Eng Data 35:232-237 (1990)
Massbank-Links
Massbank Spectrum MSBNK-BGC_Munich-RP020001
Massbank Spectrum MSBNK-BGC_Munich-RP020002
Massbank Spectrum MSBNK-BGC_Munich-RP020003
Massbank Spectrum MSBNK-CASMI_2016-SM835301
Massbank Spectrum MSBNK-Eawag-EQ367201
Massbank Spectrum MSBNK-Eawag-EQ367202
Massbank Spectrum MSBNK-Eawag-EQ367203
Massbank Spectrum MSBNK-Eawag-EQ367204
Massbank Spectrum MSBNK-Eawag-EQ367205
Massbank Spectrum MSBNK-Eawag-EQ367206
Massbank Spectrum MSBNK-Eawag-EQ367207
Massbank Spectrum MSBNK-Eawag-EQ367208
Massbank Spectrum MSBNK-Eawag-EQ367209
Massbank Spectrum MSBNK-Eawag-EQ367251
Massbank Spectrum MSBNK-Eawag-EQ367252
Massbank Spectrum MSBNK-Eawag-EQ367253
Massbank Spectrum MSBNK-Eawag-EQ367254
Massbank Spectrum MSBNK-Eawag-EQ367255
Massbank Spectrum MSBNK-Eawag-EQ367256
Massbank Spectrum MSBNK-Eawag-EQ367257
Massbank Spectrum MSBNK-Eawag-EQ367258
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001751
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001752
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003305
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005812
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006126
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008512

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilisantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Fluorescensantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Aspergillus FlavusKate et al. 2023
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
Aspergillus Flavusinoculated potato samplesGC-MSno
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


Compound Details

Synonymous names
ETHYLENE
Ethene
Acetene
Elayl
Olefiant gas
74-85-1
Athylen
Etileno
9002-88-4
Bicarburretted hydrogen
Liquid ethylene
Ethylene, pure
Caswell No. 436
Aethylen
Aethen
HSDB 168
C2H4
EPA Pesticide Chemical Code 041901
Liquid ethyene
EINECS 200-815-3
CH2=CH2
H2C=CH2
Ethylene (8CI)
Ethylene, compressed
UNII-91GW059KN7
Ethene (9CI)
CHEBI:18153
91GW059KN7
CARBONEUM HYDROGENISATUM
DTXSID1026378
EC 200-815-3
MFCD00084423
UN 1038
UN 1962
Plastipore
ETHYLENE (IARC)
ETHYLENE [IARC]
ETHYLENE (II)
ETHYLENE [II]
R-1150
Athylen [German]
LDPE
Eteno
Ethylene [NF]
UN1038
UN1962
Ethene, 9CI
Ethylene-d3 (gas)
ETHYLENE-CMPD
ETHYLENE [HSDB]
ETHYLENE [MI]
Ethylene, 99.99%
ETHENE (ETHYLENE)
Heavy carburetted hydrogen
Ethylene, >=99.5%
Ethylene, >=99.9%
Ethylene, compressed [UN1962] [Flammable gas]
CHEMBL117822
DTXCID605931
Ethylene, purum, >=99.9%
DTXSID00949506
CMC_13849
AKOS015915514
CARBONEUM HYDROGENISATUM [HPUS]
MCULE-9947181734
Polyethylene, low density, 500 micron
USEPA/OPP Pesticide Code: 041901
Ethylene, Messer(R) CANGas, 99.98%
Ethylene, puriss., >=99.95% (GC)
NS00013981
NS00131932
C06547
C19503
Ethylene, refrigerated liquid (cryogenic liquid)
Ethylene, compressed [UN1962] [Flammable gas]
Q151313
Q27286698
Ethylene, refrigerated liquid (cryogenic liquid) [UN1038] [Flammable gas]
87701-65-3
Microorganism:

Yes

IUPAC nameethene
SMILESC=C
InchiInChI=1S/C2H4/c1-2/h1-2H2
FormulaC2H4
PubChem ID6325
Molweight28.05
LogP1.2
Atoms2
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes
CHEBI-ID18153
Supernatural-IDSN0389473

mVOC Specific Details

Boiling Point
DegreeReference
103.8 °C peer reviewed
Volatilization
The Henry's Law constant for ethylene is 0.228 atm-cu m/mole(1). This Henry's Law constant indicates that ethylene 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 30 minutes(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 days(SRC). Ethylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethylene is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 5.21X10+4 mm Hg(3).
Literature: (1) Wasik SP, Tsang W; J Phys Chem 74: 2970-6 (1970) (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. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of ethylene is estimated as 98(SRC), using a log Kow of 1.13(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethylene is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 4 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
5.21X10+4 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Solanacearumn/aNAStotzky and Schenck 1976
ProkaryotaStreptomyces Sp.n/aNAStotzky and Schenck 1976
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
EukaryotaCeratocystis Fimbriatan/aNAStotzky and Schenck 1976
EukaryotaPenicillium Digitatumn/aNAStotzky and Schenck 1976
EukaryotaMucor Hiemalisn/aNAStotzky and Schenck 1976
EukaryotaAspergillus Clavatusn/aNAStotzky and Schenck 1976
EukaryotaBlastomyces Dermatitidisn/aNAStotzky and Schenck 1976
EukaryotaTuber BorchiiInduce alterations in root morphology of the host Cistus incanus and the nonhost Arabidopsis (Arabidopsis thaliana ; i.e. primary root shortening, lateral root formation, root hair stimulation)NASplivallo et al. 2009
EukaryotaTuber MelanosporumInduce alterations in root morphology of the host Cistus incanus and the nonhost Arabidopsis (Arabidopsis thaliana ; i.e. primary root shortening, lateral root formation, root hair stimulation)NASplivallo et al. 2009
Aspergillus NigerKate et al. 2023
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Solanacearumn/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaClostridium Sp.n/an/ano
EukaryotaCeratocystis Fimbriatan/an/ano
EukaryotaPenicillium Digitatumn/an/ano
EukaryotaMucor Hiemalisn/an/ano
EukaryotaAspergillus Clavatusn/an/ano
EukaryotaBlastomyces Dermatitidisn/an/ano
EukaryotaTuber BorchiiMalt extract agar SPME-GC-MSno
EukaryotaTuber MelanosporumMalt extract agar SPME-GC-MSno
Aspergillus Nigerinoculated potato samplesGC-MSno
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


Ethyl Formate

Compound Details

Synonymous names
ETHYL FORMATE
109-94-4
Formic acid, ethyl ester
Areginal
Ethyl methanoate
Formic acid ethyl ester
Ethyl formic ester
Aethylformiat
Formic ether
Ethylformiaat
Mrowczan etylu
Carboxylic acid oxaethane
Ethyle (formiate d')
Etile (formiato di)
Caswell No. 443A
Ethyl formate (natural)
FEMA No. 2434
FEMA Number 2434
Ethylester kyseliny mravenci
HSDB 943
NSC 406578
Ethylformic ester
formiato de etilo
Ethyl ester of formic acid
EINECS 203-721-0
EPA Pesticide Chemical Code 043102
UNII-0K3E2L5553
CHEBI:52342
AI3-00407
MFCD00003294
0K3E2L5553
NSC-406578
ethylformiat
DTXSID6040117
Etile(formiato di)
Ethyle(formiate d')
WLN: VHO2
ETHYL FORMATE (USP-RS)
ETHYL FORMATE [USP-RS]
Ethylformiaat [Dutch]
Aethylformiat [German]
Mrowczan etylu [Polish]
Etile (formiato di) [Italian]
Ethyle (formiate d') [French]
Ethylester kyseliny mravenci [Czech]
UN1190
ethyl format
EtOCHO
HCOOEt
HCO2Et
Ethyl formate, 97%
HCOOC2H5
ETHOXYCARBONYL GROUP
ETHYL FORMATE [MI]
ETHYL FORMATE (DOT)
ETHYL FORMATE [FCC]
ETHYL FORMATE [FHFI]
ETHYL FORMATE [HSDB]
CHEMBL44215
FEMA NUMBER 2434.
FORMIC ACID,ETHYL ESTER
Ethyl formate, puriss., 95%
DTXCID4020117
CHEBI:23990
METHANOIC ACID ETHYL ESTER
NSC8828
Ethyl formate, analytical standard
NSC-8828
Ethyl formate, reagent grade, 97%
NSC406578
STL185644
Ethyl formate, >=97%, FCC, FG
AKOS009028849
Ethyl formate, natural, >=95%, FG
MCULE-6245072161
UN 1190
DB-040890
F0053
F0085
NS00005018
EN300-19211
Ethyl formate [UN1190] [Flammable liquid]
Ethyl formate, SAJ special grade, >=97.0%
Q422777
J-002352
InChI=1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H
F0001-0209
Ethyl formate, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC nameethyl formate
SMILESCCOC=O
InchiInChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
FormulaC3H6O2
PubChem ID8025
Molweight74.08
LogP0.5
Atoms5
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID52342
Supernatural-IDSN0405754

mVOC Specific Details

Boiling Point
DegreeReference
54.5 °C peer reviewed
Volatilization
Using a reported Henry's Law constant of 3.85X10-4 atm-cu m/mol(1) a volatilization half-life of 4.5 hrs was predicted for ethyl formate from a river 1 m deep, flowing at 1 m/sec with a wind velocity of 3 m/sec(2,SRC). Similarly, its volatilization half-life from a model lake 1 m deep, with a 0.05 m/s current and a 0.5 m/s wind is estimated to be 4.0 days(2). Ethyl formate has a high vapor pressure, 244.6 mm Hg at 25 °C(3) and therefore would readily volatilize from dry soil and other surfaces(SRC). Its moderately high Henry's Law Constant coupled with it low adsorptivity to soil indicates that ethyl formate would also readily volatilize from moist soil(SRC).
Soil Adsorption
Using a reported water solubility of 88.25 g/L(1) for ethyl formate, an estimated Koc of 8 was calculated using a regression equation(2,SRC). A Koc of 4 was estimated from molecular structure(3). According to a suggested classification scheme(3), this estimated Koc suggests that ethyl formate will be highly mobil in soil (SRC).
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
EukaryotaFusarium OxysporumLiquid onion extract medium (LOM)SPME, GC-MSyes
EukaryotaFusarium ProliferatumLiquid onion extract medium (LOM)SPME, GC-MSyes
Saccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno
Aspergillus Nigerinoculated potato samplesGC-MSno
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one

Compound Details

Synonymous names
20237-98-3
2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one
Cyclohexanone, 2,6-bis[(4-azidophenyl)methylene]-
2,6-Bis(p-azidobenzylidene)cyclohexanone
Cyclohexanone, 2,6-bis((4-azidophenyl)methylene)-
EINECS 243-625-6
2,6-Di(4'-azidobenzylidene)cyclohexanone
2,6-Bis(4-azidobenzylidene)cyclohexan-1-one
DTXSID1066574
UZNOMHUYXSAUPB-UHFFFAOYSA-N
2,6-bis-(4'-azidobenzal)-cyclohexanone
NS00026553
Microorganism:

Yes

IUPAC name2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one
SMILESC1CC(=CC2=CC=C(C=C2)N=[N+]=[N-])C(=O)C(=CC3=CC=C(C=C3)N=[N+]=[N-])C1
InchiInChI=1S/C20H16N6O/c21-25-23-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)27)13-15-6-10-19(11-7-15)24-26-22/h4-13H,1-3H2
FormulaC20H16N6O
PubChem ID89294
Molweight356.4
LogP6.9
Atoms27
Bonds4
H-bond Acceptor5
H-bond Donor0
Chemical Classificationnitrogen compounds ketones benzenoids azides 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


4,5,6,7-tetraphenyl-2-benzofuran-1,3-dione

Compound Details

Synonymous names
Tetraphenylphthalic anhydride
4741-53-1
4,5,6,7-tetraphenylisobenzofuran-1,3-dione
4,5,6,7-Tetraphenyl-2-benzofuran-1,3-dione
G9C5LSE3VV
NSC-46729
1,3-Isobenzofurandione, 4,5,6,7-tetraphenyl-
NSC46729
EINECS 225-253-6
3,4,5,6-Tetraphenylphthalic anhydride
UNII-G9C5LSE3VV
SCHEMBL2778432
Phthalic anhydride, tetraphenyl-
DTXSID90197130
NSC 46729
AKOS024319403
DB-051447
NS00031686
4,5,6,7-Tetraphenyl-1,3-isobenzofurandione
G73108
4,5,6,7-Tetraphenyl-2-benzofuran-1,3-dione #
[m-Terphenyl]-4',5'-dicarboxylic anhydride, 2',6'-diphenyl-
[1,1':2',1''-Terphenyl]-3',4'-dicarboxylic anhydride, 5',6'-diphenyl-
[1,1':4',1''-Terphenyl]-2',3'-dicarboxylic anhydride, 5',6'-diphenyl-
Microorganism:

Yes

IUPAC name4,5,6,7-tetraphenyl-2-benzofuran-1,3-dione
SMILESC1=CC=C(C=C1)C2=C(C(=C3C(=C2C4=CC=CC=C4)C(=O)OC3=O)C5=CC=CC=C5)C6=CC=CC=C6
InchiInChI=1S/C32H20O3/c33-31-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(30(29)32(34)35-31)24-19-11-4-12-20-24/h1-20H
FormulaC32H20O3
PubChem ID78478
Molweight452.5
LogP7.8
Atoms35
Bonds4
H-bond Acceptor3
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds anhydrides

mVOC Specific Details


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


Triphenyl(triphenylsilyloxy)silane

Compound Details

Synonymous names
Hexaphenyldisiloxane
1829-40-9
1,1,1,3,3,3-hexaphenyldisiloxane
Disiloxane, hexaphenyl-
Disiloxane, 1,1,1,3,3,3-hexaphenyl-
triphenyl(triphenylsilyloxy)silane
Bis(triphenylsilyl)ether
PJ8QLV5GGN
triphenyl[(triphenylsilyl)oxy]silane
MFCD00014068
NSC-12574
C36H30OSi2
triphenylsilyl ether
NSC12574
EINECS 217-381-6
NSC 12574
di(triphenylsilane)ether
UNII-PJ8QLV5GGN
HEXAPHENYLDISILOXANE?
SCHEMBL335769
DTXSID0062006
IVZTVZJLMIHPEY-UHFFFAOYSA-
tri(phenyl)-tri(phenyl)silyloxysilane
AKOS015840379
1,1,1,3,3,3-Hexaphenyl-Disiloxane
AS-62188
SY103618
DB-044480
CS-0156587
H0561
NS00045708
D90901
S09775
Hexaphenyldisiloxane, technical, >=90% (HPLC)
InChI=1/C36H30OSi2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
Microorganism:

Yes

IUPAC nametriphenyl(triphenylsilyloxy)silane
SMILESC1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
InchiInChI=1S/C36H30OSi2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
FormulaC36H30OSi2
PubChem ID74587
Molweight534.8
LogP0
Atoms39
Bonds8
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsiloxanes organosilicon compounds 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


4-(aminomethyl)-2-methoxyphenol

Compound Details

Synonymous names
Vanillylamine
1196-92-5
4-(Aminomethyl)-2-methoxyphenol
4-Hydroxy-3-methoxybenzylamine
vanillylamin
Phenol, 4-(aminomethyl)-2-methoxy-
3-Methoxy-4-hydroxybenzylamine
4-Aminomethyl-2-methoxy-phenol
p-Cresol, .alpha.-amino-2-methoxy-
(4-Hydroxy-3-methoxyphenyl)methanamine
1WEZ91E3Z0
MFCD00044577
(3-Methoxy-4-hydroxyphenyl)methylamine
EN300-36042
UNII-1WEZ91E3Z0
CAPSIVIROL-T
a-amino-2-methoxy-p-Cresol
SCHEMBL140416
alpha-amino-2-methoxy-p-Cresol
4-hydroxy-3-methoxy-benzylamine
CHEMBL4593283
CHEBI:46958
CREOSOL, .ALPHA.-AMINO-
DTXSID90152522
BDBM626157
benzylamine, 4-hydroxy-3-methoxy-
ALBB-006263
4-(Aminomethyl)-2-methoxyphenol #
STK503792
4-(aminomethyl)-2-(methyloxy)phenol
AKOS000126460
HY-W097899
BS-19988
DA-78830
SY236723
CS-0150541
4-(Aminomethyl)-2-methoxyphenol, AldrichCPR
EN300-57329
A15041
D94459
((4-HYDROXY-3-METHOXYPHENYL)METHYL)AMINE
Q17105361
Microorganism:

Yes

IUPAC name4-(aminomethyl)-2-methoxyphenol
SMILESCOC1=C(C=CC(=C1)CN)O
InchiInChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3
FormulaC8H11NO2
PubChem ID70966
Molweight153.18
LogP-0.2
Atoms11
Bonds2
H-bond Acceptor3
H-bond Donor2
Chemical Classificationphenols nitrogen compounds ethers benzenoids aromatic compounds amines
CHEBI-ID149596
Supernatural-IDSN0418171

mVOC Specific Details


Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno
Aspergillus Nigerinoculated potato samplesGC-MSno
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


1-methylpyrrolidine-2,5-dione

Compound Details

Synonymous names
N-Methylsuccinimide
1121-07-9
1-methylpyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-methyl-
Succinimide, N-methyl-
1-Methyl-2,5-pyrrolidinedione
N-METHYL SUCCINIMIDE
FT9GT286W2
1-Methyl-pyrrolidine-2,5-dione
NSC-11324
AI3-07107
1-Methyl-2,5-pyrrolidinedione; N-Methyl-2,5-pyrrolidinedione; NSC 11324
N-Methylsuccinimide, 99%
UNII-FT9GT286W2
SCHEMBL27941
AMY228
CHEMBL317929
DTXSID40149902
NSC11324
MFCD00005517
NSC 11324
STL444522
AKOS002845657
N-METHYL-2,5-PYRROLIDINEDIONE
DS-5966
AC-15701
DB-041043
CS-0151201
M2207
NS00123033
D70368
EN300-211529
A894650
J-002708
Q27462406
InChI=1/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H
Microorganism:

Yes

IUPAC name1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CCC1=O
InchiInChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3
FormulaC5H7NO2
PubChem ID70717
Molweight113.11
LogP-0.9
Atoms8
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitrogen compounds imides heterocyclic compounds

mVOC Specific Details

Vapor Pressure
PressureReference
1.92e-4
Massbank-Links

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


3,7-dinitro-1,3,5,7-tetrazabicyclo[3.3.1]nonane

Compound Details

Synonymous names
3,7-dinitro-1,3,5,7-tetraazabicyclo[3.3.1]nonane
949-56-4
Dinitropentamethylenetetramine
3,7-dinitro-1,3,5,7-tetrazabicyclo[3.3.1]nonane
3,7-Dinitro-1,3,5,7-tetraazabicyclo(3.3.1)nonane
1,3,5,7-Tetraazabicyclo(3.3.1)nonane, 3,7-dinitro-
1,3,5,7-Tetraazabicyclo[3.3.1]nonane, 3,7-dinitro-
BRN 0264298
EINECS 213-441-0
DPT (the tetraazabicyclononane derivative)
3,7-Dinitro-1,3,5,7-tetraazabicylo(3.3.1)nonane
SCHEMBL1705590
DTXSID10915232
STL360195
AKOS022141806
NS00042879
5-26-11-00043 (Beilstein Handbook Reference)
N,N-Dinitro-1,3,5,7-tetrazabicyclo[3,3,1]nonane
Microorganism:

Yes

IUPAC name3,7-dinitro-1,3,5,7-tetrazabicyclo[3.3.1]nonane
SMILESC1N2CN(CN1CN(C2)[N+](=O)[O-])[N+](=O)[O-]
InchiInChI=1S/C5H10N6O4/c12-10(13)8-2-6-1-7(4-8)5-9(3-6)11(14)15/h1-5H2
FormulaC5H10N6O4
PubChem ID70363
Molweight218.17
LogP1.2
Atoms15
Bonds0
H-bond Acceptor8
H-bond Donor0
Chemical Classificationnitrogen compounds nitroamines heterocyclic compounds amines

mVOC Specific Details


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


3-hydroxypropanoic Acid

Compound Details

Synonymous names
3-Hydroxypropionic acid
503-66-2
3-Hydroxypropanoic acid
Hydracrylic acid
hydroxypropionic acid
Ethylene lactic acid
beta-Hydroxypropionic acid
Propanoic acid, 3-hydroxy-
3-HYDROXY-PROPANOIC ACID
beta-Lactic acid
Glyceric acid, 2-deoxy-
b-Hydroxypropionate
Propionic acid, 3-hydroxy-
3-Hydroxypropionic Acid (contains varying amounts of 3,3-Oxydipropionic Acid)
b-Hydroxypropionic acid
3-hydroxy-propionic acid
C4ZF6XLD2X
.beta.-Hydroxypropionic acid
CHEBI:33404
MFCD00058998
UNII-C4ZF6XLD2X
Ethylenelactate
b-Lactic acid
2-Deoxyglycerate
Ethylenelactic acid
3-Hydroxypropionic Acid, Approx 30% in Water (with varying amounts of 3,3'-Oxydipropanoic Acid)
EINECS 207-974-8
.beta.-Lactic acid
2-Deoxyglyceric acid
3-Hydroxypropionic acid, 30% in water
BRN 0773806
starbld0025936
3-Hydroxypropionic Acid, 30wt.% in H2O
HYDRACRYLIC ACID [MI]
CHEMBL1205969
ALRHLSYJTWAHJZ-UHFFFAOYSA-
DTXSID50198305
BCP05902
BBL102395
STL556197
AKOS009159210
AM85796
DB03688
SB83799
BP-23512
SY003982
DB-006466
DB-331339
CS-0147832
H0297
NS00032045
EN300-52134
3-Hydroxypropanoic acid, 30% aqueous solution
A22098
C01013
Q2823220
3-HYDROXYPROPIONIC ACID (30% W/W IN WATER)
InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
3-Hydroxypropanoic acid(contains varying amounts of 3,3'-Oxydipropionic Acid) (ca. 30% in Water)
3-Hydroxypropionic acid contains varying amounts of 3,3'-Oxydipropionic Acid (ca. 30% in Water, ca. 3.6mol/L)
Microorganism:

Yes

IUPAC name3-hydroxypropanoic acid
SMILESC(CO)C(=O)O
InchiInChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
FormulaC3H6O3
PubChem ID68152
Molweight90.08
LogP-1
Atoms6
Bonds2
H-bond Acceptor3
H-bond Donor2
Chemical Classificationorganic acids carboxylic acids alcohols acids
CHEBI-ID33404
Supernatural-IDSN0008917

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


1,2,3,4,5-pentachloro-6-(2,3,5-trichlorophenyl)benzene

Compound Details

Synonymous names
2,2',3,3',4,5,5',6-Octachlorobiphenyl
68194-17-2
UNII-881FKL14GM
881FKL14GM
PCB 198
1,1'-Biphenyl, 2,2',3,3',4,5,5',6-octachloro-
1,2,3,4,5-pentachloro-6-(2,3,5-trichlorophenyl)benzene
DTXSID1074204
2,2'3,3',4,5,5',6-Octachloro-1,1'-biphenyl
2,2',3,3',4,5,5',6-Octachloro-1,1'-biphenyl
PCB No. 198
1,1'-Biphenyl, 2,2',3,3',4,5,5',6-octachloro-; 2,2',3,3',4,5,5',6-Octachloro-1,1'-biphenyl; 2,2',3,3',4,5,5',6-Octachlorobiphenyl; 2,3,4,5,6,2',3',5'-Octachloro
PCB No. 198 10 microg/mL in Isooctane
PCB No. 198 100 microg/mL in Isooctane
SCHEMBL4451811
DTXCID4045680
PJHBSPRZHUOIAS-UHFFFAOYSA-N
1ST3796
Q27269873
2,2',3,3',4,5,5',6-Octachloro-1,1'-biphenyl #
Microorganism:

Yes

IUPAC name1,2,3,4,5-pentachloro-6-(2,3,5-trichlorophenyl)benzene
SMILESC1=C(C=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
InchiInChI=1S/C12H2Cl8/c13-3-1-4(7(15)5(14)2-3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H
FormulaC12H2Cl8
PubChem ID50103
Molweight429.8
LogP8.1
Atoms20
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated 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


1,2,3,6,7,8-hexachlorodibenzo-p-dioxin

Compound Details

Synonymous names
1,2,3,6,7,8-HEXACHLORODIBENZO-P-DIOXIN
57653-85-7
1,2,3,6,7,8-Hexachlorodibenzodioxin
1,2,3,6,7,8-HXCDD
PCDD 67
Dibenzo(b,e)(1,4)dioxin, 1,2,3,6,7,8-hexachloro-
Dibenzo-p-dioxin, 1,2,3,6,7,8-hexachloro-
B94L7A4G3D
1,2,3,6,7,8-Hcdd/1,2,3,7,8,9-hcdd
CCRIS 323
HSDB 4154
NCI-C03703
BRN 1627652
UNII-B94L7A4G3D
1,2,3,6,7,8-Hexachlorodibenzo-para-dioxin
Hexachlorodibenzo-p-dioxin, 1,2,3,6,7,8-
1,2,3,6,7,8-Hexachlorodibenzo(b,e)(1,4)dioxin
SCHEMBL5967950
DTXSID0023824
CHEBI:81503
YCLUIPQDHHPDJJ-UHFFFAOYSA-N
1,2,3,6,7,8-hexachlorooxanthrene
Dibenzo(b,e)(1,4)dioxin,hexachloro
1,2,3,6,7,8-Hexachloro-p-dioxin
1,2,3,6,7,8-Hexa-chlorodibenzo-p-dioxin
NS00098491
C18101
Q26841237
1,2,3,6,7,8-HEXACHLORODIBENZO-P-DIOXIN [HSDB]
Microorganism:

Yes

IUPAC name1,2,3,6,7,8-hexachlorodibenzo-p-dioxin
SMILESC1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl
InchiInChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H
FormulaC12H2Cl6O2
PubChem ID42540
Molweight390.9
LogP7.4
Atoms20
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides benzenoids aromatic compounds
CHEBI-ID81503
Supernatural-IDSN0446596

mVOC Specific Details

Volatilization
The Henry's Law constant for 1,2,3,6,7,8-hexachlorodibenzo-p-dioxin is estimated as 1.9X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1,2,3,6,7,8-hexachlorodibenzo-p-dioxin 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 2 days(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 28 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The estimated volatilization half-life from a model pond is 410 days if adsorption is considered(3). 1,2,3,6,7,8-Hexachlorodibenzo-p-dioxin is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.6X10-11 mm Hg(4).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1,2,3,6,7,8-hexachlorodibenzo-p-dioxin can be estimated to be 420,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,2,3,6,7,8-hexachlorodibenzo-p-dioxin is expected to be immobile in soil(SRC).

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


1,2,3-trichloro-4-(2,5-dichlorophenyl)benzene

Compound Details

Synonymous names
2,2',3,4,5'-PENTACHLOROBIPHENYL
38380-02-8
PCB 87
2,3,4,2',5'-Pentachlorobiphenyl
2,2',3,4,5'-Pentachlorodiphenyl
2,5,2',3',4'-Pentachlorobiphenyl
1,1'-Biphenyl, 2,2',3,4,5'-pentachloro-
1,2,3-trichloro-4-(2,5-dichlorophenyl)benzene
BRN 2507417
UNII-X433553891
PCB No. 87
2,2',3,4,5'-Pentachloro-1,1'-biphenyl
DTXSID6073497
X433553891
PCB No. 87 10 microg/mL in Isooctane
PCB-87
SCHEMBL4459079
DTXCID5039484
2,2',3,4,5'-Pentachlorbiphenyl
NS00077081
2,2',3,4,5'-Pentachloro-1,1'-biphenyl #
Q27293540
InChI=1/C12H5Cl5/c13-6-1-3-9(14)8(5-6)7-2-4-10(15)12(17)11(7)16/h1-5
Microorganism:

Yes

IUPAC name1,2,3-trichloro-4-(2,5-dichlorophenyl)benzene
SMILESC1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
InchiInChI=1S/C12H5Cl5/c13-6-1-3-9(14)8(5-6)7-2-4-10(15)12(17)11(7)16/h1-5H
FormulaC12H5Cl5
PubChem ID38014
Molweight326.4
LogP6.4
Atoms17
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides benzenoids aromatic compounds
Supernatural-IDSN0271735

mVOC Specific Details


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


1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene

Compound Details

Synonymous names
35065-28-2
2,2',3,4,4',5'-HEXACHLOROBIPHENYL
PCB 138
2,2',3',4,4',5-Hexachlorobiphenyl
1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene
CCRIS 4039
PCB-138
1,1'-Biphenyl, 2,2',3,4,4',5'-hexachloro-
UNII-7Y6JIG1867
PCB138
2,2,'3,4,4,'5'-Hexachlorobiphenyl
7Y6JIG1867
1,1'-Biphenyl,2,2',3,4,4',5'-hexachloro-
2,3,4,2',4',5'-Hexachlorobiphenyl
2,2',3,4,4',5'-Hexachlorobiphenyl (IUPAC No. 138)
DTXSID8038300
2,2',3,4,4',5'-Hexachloro-1,1'-biphenyl
2,4,5,2',3',4'-hexachlorobiphenyl
PCB No 138
PCB No. 138
PCB No. 138 100 microg/mL in Hexane
PCB No. 138 10 microg/mL in Isooctane
PCB No. 138 100 microg/mL in Isooctane
CONTEST Group C Reduced
SCHEMBL4459622
DTXCID6018300
07D - Polychlorinated Biphenyls
19D - Polychlorinated Biphenyls
CHEBI:165219
PCB No 138, analytical standard
1ST3737
2,2',3,4,4',5'-Hexachlorbiphenyl
NS00005294
2,2',3,4,4',5'-Hexachloro-1,1'-biphenyl #
J-019851
Q27269013
2,2',3,4,4',5'-Hexachlorobiphenyl, 99%, vial of 25 mg, BZ# 138
2,2',3,4,4',5'-Hexachlorobiphenyl (IUPAC No. 138), BCR(R) certified Reference Material
2,2',3,4,4',5'-Hexachlorobiphenyl, 99%, vial of 250 mg, BZ# 138, analytical standard
InChI=1/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4
Microorganism:

Yes

IUPAC name1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene
SMILESC1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl
InchiInChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H
FormulaC12H4Cl6
PubChem ID37035
Molweight360.9
LogP7.2
Atoms18
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides benzenoids aromatic compounds
CHEBI-ID165219
Supernatural-IDSN0331950

mVOC Specific Details

Massbank-Links

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


1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenoxy)benzene

Compound Details

Synonymous names
DECACHLORODIPHENYL ETHER
31710-30-2
1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenoxy)benzene
0RV1E78V2D
6,6'-oxybis(1,2,3,4,5-pentachlorobenzene)
Benzene, 1,1'-oxybis(2,3,4,5,6-pentachloro-
Benzene, 1,1'-oxybis[2,3,4,5,6-pentachloro-
UNII-0RV1E78V2D
PCDE 209
SCHEMBL1157616
DTXSID80185607
CIPFDHFTBYJKQB-UHFFFAOYSA-N
AKOS040751462
Bis(2,3,4,5,6-pentachlorophenyl) ether #
Q27237152
Microorganism:

Yes

IUPAC name1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenoxy)benzene
SMILESC1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
InchiInChI=1S/C12Cl10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22
FormulaC12Cl10O
PubChem ID35876
Molweight514.6
LogP9.7
Atoms23
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationhalogenated compounds ethers 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


2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol

Compound Details

Synonymous names
Nopol
128-50-7
Homomyrtenol
Nopol (terpene)
Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-
6,6-Dimethyl-2-norpinene-2-ethanol
2-NORPINENE-2-ETHANOL, 6,6-DIMETHYL-
6,6-Dimethyl-2-(2-hydroxyethyl)-2-norpinene
Bicyclo(3.1.1)hept-2-ene-2-ethanol, 6,6-dimethyl-
Homomyretenol
2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethan-1-ol
2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethanol
2-Norpinene-2-ethanol,6-dimethyl-
XK8HU7WJQC
Bicyclo[3.1.1]hept-2-ene-2-ethanol,6-dimethyl-
UNII-XK8HU7WJQC
NSC 1284
EINECS 204-890-3
NSC-1284
AI3-14379
MFCD00075187
NSC-404962
6,6-Dimethylbicyclo-(3.1.1)-2-heptene-2-ethanol
Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-, (1R)-
SCHEMBL114153
CHEMBL257332
DTXSID10861780
NSC1284
MFCD00066419
NSC404962
AKOS000119428
SB45274
SY104400
DB-069267
NS00079537
EN300-20426
6,6-dimethylbicyclo-[3.1.1]hept-2-ene-2-ethanol
Q27293876
(1R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-ethanol
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol
2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethanol #
Microorganism:

Yes

IUPAC name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol
SMILESCC1(C2CC=C(C1C2)CCO)C
InchiInChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3
FormulaC11H18O
PubChem ID31408
Molweight166.26
LogP2.1
Atoms12
Bonds2
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols
Supernatural-IDSN0330921

mVOC Specific Details

Boiling Point
DegreeReference
230 median

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


1,4-dioxane

Compound Details

Synonymous names
1,4-DIOXANE
Dioxane
123-91-1
p-Dioxane
Diethylene ether
1,4-Diethylene dioxide
Dioxan
1,4-Dioxacyclohexane
Tetrahydro-p-dioxin
Di(ethylene oxide)
Tetrahydro-1,4-dioxin
Dioxane-1,4
Dioxanne
1,4-Dioxan
Diethylene dioxide
Glycol ethylene ether
Dioxan-1,4
p-Dioxan
Tetrahydro-para-dioxin
Dioxyethylene ether
Diokan
Dioksan
para-Dioxane
Diossano-1,4
Dioxaan-1,4
p-Dioxin, tetrahydro-
RCRA waste number U108
1,4-Dioxanne
NCI-C03689
NSC 8728
NE 220
1.4-dioxane
1-4 Dioxane
MFCD00006571
1,4-Dioxin, tetrahydro-
UN 1165
J8A3S10O7S
DTXSID4020533
CHEBI:47032
NSC-8728
Glycolethylenether
Dioksan [Polish]
1,4-Dioxane, HPLC Grade
Dioxanne [French]
p-Dioxan [Czech]
1,4-Diethyleneoxide
[1,4]dioxane
1, 4-dioxane
Dioxane, technical grade
Dioxaan-1,4 [Dutch]
Dioxan-1,4 [German]
1,4-Dioxanne [French]
Diossano-1,4 [Italian]
28552-22-9
HSDB 81
CCRIS 269
1,4-Dioxane, ACS reagent, >=99.0%
1,4-Diethylenedioxide
EINECS 204-661-8
UN1165
RCRA waste no. U108
BRN 0102551
paradioxane
UNII-J8A3S10O7S
AI3-01055
P-Doxane
1,4dioxane
1,4dioxan
1,4 dioxane
1-4-dioxane
1,4 dioxan
Dioxane 1.4
1 ,4-dioxane
1, 4 dioxane
1,-4-dioxane
1,4 -dioxane
1,4,-dioxane
1,4- dioxane
1,4-di-oxane
1 ,4-dioxan
1,4 -dioxan
[1,4]-dioxane
Glycol ethylene ether 8
DIOXANE [MI]
1,4-Dioxane, anhydrous
DIOXAN [MART.]
WLN: T6O DOTJ
EC 204-661-8
1,4-Dioxane, for HPLC
1,4-Dioxane, ACS Grade
5-19-01-00016 (Beilstein Handbook Reference)
BIDD:ER0341
DTXCID00533
1,4-DIOXANE [HSDB]
1,4-DIOXANE [IARC]
CHEMBL453716
1,4-Dioxane, SAJ first grade
1,4-DIOXANE [USP-RS]
DTXSID80196672
NSC8728
1,4-Dioxane, analytical standard
1,4-Dioxane, p.a., 99%
1,4-Dioxane, LR, >=99%
AMY33329
BCP16201
1,4-Dioxane, anhydrous, 99.8%
Tox21_200971
STL264191
AKOS000120203
1,4-Dioxane, AR, >=99.5%
1,4-Dioxane, HPLC grade, 99.9%
DB03316
Dioxane [UN1165] [Flammable liquid]
NCGC00248888-01
NCGC00258524-01
1,4-Dioxane, for HPLC, >=99.5%
1,4-Dioxane, for HPLC, >=99.7%
1,4-Dioxane, ReagentPlus(R), >=99%
CAS-123-91-1
1,4-Dioxane 1000 microg/mL in Methanol
1,4-Dioxane, AldraSORB(TM), 99.8%
1,4-Dioxane, histological grade, >=99%
1ST000164
DB-025338
DB-230253
D0860
NS00002649
1,4-Dioxane 1000 microg/mL in Acetonitrile
1,4-Dioxane, JIS special grade, >=99.0%
1,4-Dioxane, spectrophotometric grade, >=99%
1,4-Dioxane, UV HPLC spectroscopic, 99.9%
G77288
1,4-Dioxane, anhydrous, ZerO2(TM), 99.8%
Q161532
J-004995
J-523874
BRD-K42978307-001-01-0
InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H
1,4-Dioxane, >=99.5%, for titration in non-aqueous medium
1,4-Dioxane, puriss. p.a., dried, >=99.5% (GC), <=0.005% water
1,4-Dioxane, Pharmaceutical Secondary Standard; Certified Reference Material
1,4-Dioxane, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)
1,4-Dioxane, puriss., absolute, over molecular sieve (H2O <=0.01%), >=99.5% (GC)
Residual Solvent Class 2 - 1,4-Dioxane, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC name1,4-dioxane
SMILESC1COCCO1
InchiInChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
FormulaC4H8O2
PubChem ID31275
Molweight88.11
LogP-0.3
Atoms6
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationheterocyclic compounds ethers
CHEBI-ID47032
Supernatural-IDSN0338551

mVOC Specific Details

Boiling Point
DegreeReference
101.2 °C peer reviewed
Volatilization
The Henry's Law constant for 1,4-dioxane is 4.8X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that 1,4-dioxane 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 7.3 days(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 56 days(SRC). 1,4-Dioxane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1,4-Dioxane is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 38.1 mm Hg(3).
Soil Adsorption
Using a soil adsorption coefficient (Kd) of 0.17 for 1,4-dioxane measured in a grey clay soil (45% clay, 43% silt, 10% sand) obtained from a landfill site in Ontario, Canada(1), a Koc value of 29 can be derived(SRC) using the soil's organic carbon content of 0.58%(1). A measured Koc value of 17 has also been reported for 1,4-dioxane(2). According to a classification scheme(3), these Koc values suggest that 1,4-dioxane is expected to have very high mobility in soil(SRC).
Vapor Pressure
PressureReference
29
Massbank-Links

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


5-phenyl-1,3,4-oxadiazol-2-amine

Compound Details

Synonymous names
5-Phenyl-1,3,4-oxadiazol-2-amine
1612-76-6
2-Amino-5-phenyl-1,3,4-oxadiazole
1,3,4-Oxadiazol-2-amine, 5-phenyl-
5-Phenyl-[1,3,4]oxadiazol-2-ylamine
5-Amino-2-phenyl-1,3,4-oxadiazole
1,3,4-OXADIAZOLE, 2-AMINO-5-PHENYL-
2-Fenil-5-amino-1,3,4-ossadiazolo
MFCD00126383
NSC 116132
2-Fenil-5-amino-1,3,4-ossadiazolo [Italian]
5-phenyl-1,3,4-oxadiazole-2-ylamine
Cambridge id 5140657
SCHEMBL3979
TimTec1_001514
CHEMBL2426230
DTXSID60167087
BDBM600903
HMS1538E18
ALBB-006413
NSC116132
STK500436
US11634391, Compound 137
1,4-Oxadiazol-2-amine, 5-phenyl-
1,4-Oxadiazole, 2-amino-5-phenyl-
2-Amino-5-phenyl-1,3-4-oxadiazole
AKOS000122056
CS-W004893
MB00695
NSC-116132
NCGC00174350-01
SY081589
2-Amino-5-phenyl-1,3,4-oxadiazole, 97%
EN300-02557
12L-713
A810242
SR-01000401386
J-009806
J-517909
SR-01000401386-1
Z56788716
F0266-4159
Microorganism:

Yes

IUPAC name5-phenyl-1,3,4-oxadiazol-2-amine
SMILESC1=CC=C(C=C1)C2=NN=C(O2)N
InchiInChI=1S/C8H7N3O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
FormulaC8H7N3O
PubChem ID15363
Molweight161.16
LogP0.7
Atoms12
Bonds1
H-bond Acceptor4
H-bond Donor1
Chemical Classificationoxadiazoles nitrogen compounds heterocyclic compounds aromatic compounds amines
Supernatural-IDSN0053055

mVOC Specific Details


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