ChemSpider 2D Image | Vinyl nitrate | C2H3NO3

Vinyl nitrate

  • Molecular FormulaC2H3NO3
  • Average mass89.050 Da
  • Monoisotopic mass89.011292 Da
  • ChemSpider ID11238822

More details:






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

ethenyl nitrate
Nitrate de vinyle [French] [ACD/IUPAC Name]
Nitric acid, ethenyl ester [ACD/Index Name]
Vinyl nitrate [ACD/IUPAC Name]
Vinylnitrat [German] [ACD/IUPAC Name]
26355-31-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 79.5±13.0 °C at 760 mmHg
Vapour Pressure: 98.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±3.0 kJ/mol
Flash Point: 31.9±21.8 °C
Index of Refraction: 1.411
Molar Refractivity: 18.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.74
ACD/KOC (pH 5.5): 105.95
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.74
ACD/KOC (pH 7.4): 105.95
Polar Surface Area: 55 Å2
Polarizability: 7.5±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 75.8±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  69.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.408e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.784E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -2.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7052
   Biowin2 (Non-Linear Model)     :   0.8512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0024  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4658
   Biowin6 (MITI Non-Linear Model):   0.5101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 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):  8.93E+003 Pa (67 mm Hg)
  Log Koa (Koawin est  ): 3.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-010 
       Octanol/air (Koa) model:  3.96E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-008 
       Mackay model           :  2.69E-008 
       Octanol/air (Koa) model:  3.17E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6200 E-12 cm3/molecule-sec
      Half-Life =     1.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.838 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.95E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 0.155 (BCF = 1.43)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000195 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.796  hours
    Half-Life from Model Lake :      120.5  hours   (5.023 days)

 Removal In Wastewater Treatment:
    Total removal:              10.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                8.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.2            44.4         1000       
   Water     45.1            360          1000       
   Soil      43.7            720          1000       
   Sediment  0.0925          3.24e+003    0          
     Persistence Time: 217 hr




                    

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