Results for:
chemical Classification: nitrates

Cyclopentyl Nitrate

Compound Details

Synonymous names
Cyclopentyl nitrate #
Cyclopentanol, nitrate
SCHEMBL324551
DDBCVXXAMXPHKF-UHFFFAOYSA-N
Microorganism:

Yes

IUPAC namecyclopentyl nitrate
SMILESC1CCC(C1)O[N+](=O)[O-]
InchiInChI=1S/C5H9NO3/c7-6(8)9-5-3-1-2-4-5/h5H,1-4H2
FormulaC5H9NO3
PubChem ID534255
Molweight131.13
LogP1.8
Atoms9
Bonds1
H-bond Acceptor3
H-bond Donor0
Chemical Classificationnitrates nitrogen compounds

mVOC Specific Details


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


Methyl Nitrite

Compound Details

Synonymous names
Methyl nitrite
624-91-9
Nitrous acid, methyl ester
Methylester kyseliny dusite
96TLP8RN37
HSDB 7197
Methylester kyseliny dusite [Czech]
EINECS 210-870-5
Methyl nitrite [Forbidden]
UNII-96TLP8RN37
METHYLNITRITE
CH3ONO
Methyl ester of nitrous acid
METHYL NITRITE [HSDB]
DTXSID8060795
AKOS006277932
NS00043421
Q2730177
Microorganism:

Yes

IUPAC namemethyl nitrite
SMILESCON=O
InchiInChI=1S/CH3NO2/c1-4-2-3/h1H3
FormulaCH3NO2
PubChem ID12231
Molweight61.04
LogP0
Atoms4
Bonds0
H-bond Acceptor3
H-bond Donor0
Chemical Classificationnitrates nitrogen compounds nitrites

mVOC Specific Details

Boiling Point
DegreeReference
64.6 °C peer reviewed
Volatilization
The Henry's Law constant for methyl nitrite is estimated as 6.6X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that methyl nitrite 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 7.8 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 6.2 days(SRC). Methyl nitrite's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of methyl nitrite from dry soil surfaces may exist(SRC) based upon an estimated vapor pressure of 1,600 mm Hg(SRC), determined from a fragment constant method(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for methyl nitrite can be estimated to be 44(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl nitrite is expected to have very high mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaKlebsiella PneumoniaeNANARees et al. 2016a
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaKlebsiella Pneumoniaehuman bloodSPME/GCxGC-MSno


1-nitrooxypropan-2-yl Nitrate

Compound Details

Synonymous names
Propylene glycol dinitrate
Isopropylene nitrate
Propylene dinitrate
Propylene nitrate
6423-43-4
Propane-1,2-diyl dinitrate
PGDN
1,2-Propanediol, dinitrate
1-nitrooxypropan-2-yl nitrate
1,2-Propylene glycol dinitrate
Propylene glycol 1,2-dinitrate
1,2-PROPANEDIOL DINITRATE
NSC 62614
1,2-Propanediol, 1,2-dinitrate
1,2-PGDN
4BY6T6Y8D1
CHEMBL206527
NSC-62614
HSDB 6823
EINECS 229-180-0
BRN 1709968
UNII-4BY6T6Y8D1
1,2-bis-nitrooxy-propane
WLN: WNOY1&1ONW
4-01-00-02497 (Beilstein Handbook Reference)
SCHEMBL989882
DTXSID7027627
NSC62614
BDBM50186612
AKOS006280147
1,2-PROPANEDIOL DINITRATE [HSDB]
NS00035659
Q2113171
Microorganism:

Yes

IUPAC name1-nitrooxypropan-2-yl nitrate
SMILESCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InchiInChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3
FormulaC3H6N2O6
PubChem ID22933
Molweight166.09
LogP1.2
Atoms11
Bonds3
H-bond Acceptor6
H-bond Donor0
Chemical Classificationnitrogen compounds nitrates
Supernatural-IDSN0294330

mVOC Specific Details

Boiling Point
DegreeReference
121 °C peer reviewed
Volatilization
The Henry's Law constant for 1,2-propanediol dinitrate is estimated as 9.4X10-7 atm-cu m/mole(SRC) calculated using a fragment constant estimation method(1). This Henry's Law constant indicates that 1,2-propanediol dinitrate is not expected to volatilize from moist soil or water surfaces(2). Laboratory experiments using 10 ml of Otto fuel II (76% 1,2-propanediol dinitrate, 22.5% dibutyl sebacate, and 1.5% 2-nitrodiphenylamine) added to an unspecified amount of water showed that 1,2-propanediol dinitrate in solution does not obey ideal solution behavior and there is a positive deviation in Raoult's Law due to the formation of an azeotrope with water(3). This resulted in the unexpected volatilization of 1,2-propanediol dinitrate from water under aerated laboratory conditions(3). The Henry's law constant for the azeotrope was estimated to be about 1X10-2 atm-cu m/mole(3). Based on the Henry's Law constant for the azeotrope, 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 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 5 days(SRC). 1,2-Propanediol dinitrate is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.38 mm Hg(SRC), determined from a fragment constant method(4).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1,2-propanediol dinitrate can be estimated to be 68(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,2-Propanediol dinitrate is expected to have high mobility in soil(SRC).
Vapor Pressure
PressureReference
0.07

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno


(2,2-dimethyl-3-nitrooxypropyl) Nitrate

Compound Details

Synonymous names
Neopentyl glycol dinitrate
26482-65-5
1,3-Propanediol, 2,2-dimethyl-, dinitrate
Dimethylolpropane dinitrate
1,3-Propanediol, 2,2-dimethyl-, 1,3-dinitrate
SCHEMBL9803543
DTXSID20885351
2,2-Dimethyl-1,3-propanediol, dinitrate
Microorganism:

Yes

IUPAC name(2,2-dimethyl-3-nitrooxypropyl) nitrate
SMILESCC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InchiInChI=1S/C5H10N2O6/c1-5(2,3-12-6(8)9)4-13-7(10)11/h3-4H2,1-2H3
FormulaC5H10N2O6
PubChem ID117801
Molweight194.14
LogP2
Atoms13
Bonds4
H-bond Acceptor6
H-bond Donor0
Chemical Classificationnitrates nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno