Found 1 result

Search term: InChI=1S/C3H5NO4/c1-3(5)2-8-4(6)7/h2H2,1H3 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 2-Oxopropyl nitrate | C3H5NO4

2-Oxopropyl nitrate

  • Molecular FormulaC3H5NO4
  • Average mass119.076 Da
  • Monoisotopic mass119.021858 Da
  • ChemSpider ID73283

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Hydroxy-2-propanone nitrate
2-Oxopropyl nitrate [ACD/IUPAC Name]
2-Oxopropylnitrat [German] [ACD/IUPAC Name]
2-Propanone, 1-(nitrooxy)- [ACD/Index Name]
2-Propanone, 1-hydroxy-, nitrate
Nitrate de 2-oxopropyle [French] [ACD/IUPAC Name]
"ACETONE, NITRATE"|1-(NITROOXY)PROPAN-2-ONE
2-Propanone, 1-(nitrooxy)- (9CI)
6745-71-7 [RN]
682-52-0 [RN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 168.5±23.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 87.0±24.6 °C
Index of Refraction: 1.418
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 46.07
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 46.07
Polar Surface Area: 72 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 94.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.865e+005
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.733e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -5.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6977
   Biowin2 (Non-Linear Model)     :   0.7037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9135  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5255
   Biowin6 (MITI Non-Linear Model):   0.5916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3906
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  375 Pa (2.81 mm Hg)
  Log Koa (Koawin est  ): 4.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-009 
       Octanol/air (Koa) model:  2.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-007 
       Mackay model           :  6.41E-007 
       Octanol/air (Koa) model:  1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4900 E-12 cm3/molecule-sec
      Half-Life =    21.828 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.65E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.827
      Log Koc:  0.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4805  hours   (200.2 days)
    Half-Life from Model Lake : 5.251E+004  hours   (2188 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.35            524          1000       
   Water     40.6            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.0747          3.24e+003    0          
     Persistence Time: 499 hr




                    

Click to predict properties on the Chemicalize site






Advertisement