ChemSpider 2D Image | peroxyisobutyryl nitrate | C4H7NO5

peroxyisobutyryl nitrate

  • Molecular FormulaC4H7NO5
  • Average mass149.102 Da
  • Monoisotopic mass149.032425 Da
  • ChemSpider ID4957412

More details:

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

2-Methyl-1-(nitroperoxy)-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-1-(nitroperoxy)-1-propanone [ACD/IUPAC Name]
2-Méthyl-1-(nitroperoxy)-1-propanone [French] [ACD/IUPAC Name]
2-methyl-1-(nitroperoxy)propan-1-one
Peroxide, 2-methyl-1-oxopropyl nitro
peroxyisobutyryl nitrate
PiBN [Formula]
65424-60-4 [RN]
nitric acid peroxyisobutyryl ester
NITRO 2-METHYLPROPANEPEROXOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 184.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 83.0±24.6 °C
Index of Refraction: 1.425
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 154.07
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.99
ACD/KOC (pH 7.4): 154.07
Polar Surface Area: 81 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 117.6±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.879e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -2.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6766
   Biowin2 (Non-Linear Model)     :   0.7092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2187
   Biowin6 (MITI Non-Linear Model):   0.1371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  183 Pa (1.37 mm Hg)
  Log Koa (Koawin est  ): 2.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-008 
       Octanol/air (Koa) model:  1.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-007 
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  1.19E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9360 E-12 cm3/molecule-sec
      Half-Life =    11.428 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.03
      Log Koc:  1.115 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000207 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        4.7  hours
    Half-Life from Model Lake :      153.7  hours   (6.402 days)

 Removal In Wastewater Treatment:
    Total removal:              10.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:                9.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22              274          1000       
   Water     43.2            360          1000       
   Soil      34.7            720          1000       
   Sediment  0.0829          3.24e+003    0          
     Persistence Time: 229 hr

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