ChemSpider 2D Image | peroxypropionyl nitrate | C3H5NO5

peroxypropionyl nitrate

  • Molecular FormulaC3H5NO5
  • Average mass135.076 Da
  • Monoisotopic mass135.016769 Da
  • ChemSpider ID20713

More details:

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

1-(Nitroperoxy)-1-propanon [German] [ACD/IUPAC Name]
1-(Nitroperoxy)-1-propanone [ACD/IUPAC Name]
1-(Nitroperoxy)-1-propanone [French] [ACD/IUPAC Name]
1-(Nitroperoxy)propan-1-one
5796-89-4 [RN]
Peroxide, nitro 1-oxopropyl
peroxy propionyl nitrate
peroxypropionyl nitrate
nitric acid peroxypropionyl ester
POPN
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 174.4±23.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 86.5±24.6 °C
Index of Refraction: 1.420
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.91
ACD/KOC (pH 5.5): 108.66
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.91
ACD/KOC (pH 7.4): 108.66
Polar Surface Area: 81 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 100.7±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.894e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.208E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -2.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.7485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9007  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3601
   Biowin6 (MITI Non-Linear Model):   0.2840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  275 Pa (2.06 mm Hg)
  Log Koa (Koawin est  ): 2.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-008 
       Octanol/air (Koa) model:  7.67E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-007 
       Mackay model           :  8.74E-007 
       Octanol/air (Koa) model:  6.14E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4568 E-12 cm3/molecule-sec
      Half-Life =    23.414 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000156 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.548  hours
    Half-Life from Model Lake :        158  hours   (6.582 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:                7.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.7            562          1000       
   Water     43.2            360          1000       
   Soil      34.9            720          1000       
   Sediment  0.0806          3.24e+003    0          
     Persistence Time: 247 hr

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