Results for:
PubChem ID: 22933

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