ChemSpider 2D Image | Vinyl carbamate | C3H5NO2

Vinyl carbamate

  • Molecular FormulaC3H5NO2
  • Average mass87.077 Da
  • Monoisotopic mass87.032028 Da
  • ChemSpider ID25583

More details:

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

15805-73-9 [RN]
Carbamate de vinyle [French] [ACD/IUPAC Name]
Carbamic acid, ethenyl ester [ACD/Index Name]
ethenyl carbamate
Vinyl carbamate [ACD/IUPAC Name]
Vinylcarbamat [German] [ACD/IUPAC Name]
1921122 [Beilstein]
C017963
carbamic acid vinyl ester
Carbamic acid, ethenyl ester (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7Y2431GOM5 [DBID]
BRN 1921122 [DBID]
CCRIS 6542 [DBID]
CHEBI:27292 [DBID]
NSC 133266 [DBID]
NSC133266 [DBID]
UNII:7Y2431GOM5 [DBID]
UNII-7Y2431GOM5 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 186.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 103.8±16.2 °C
Index of Refraction: 1.436
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.71
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.71
Polar Surface Area: 52 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 80.3±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.717e+005
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6997e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -4.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7856
   Biowin2 (Non-Linear Model)     :   0.9417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9157  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4282
   Biowin6 (MITI Non-Linear Model):   0.6263
 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):  2.33E+003 Pa (17.5 mm Hg)
  Log Koa (Koawin est  ): 4.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-009 
       Octanol/air (Koa) model:  1.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-008 
       Mackay model           :  1.03E-007 
       Octanol/air (Koa) model:  1.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0000 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.426 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.79
      Log Koc:  1.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.918E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.182  days   
  Kb Half-Life at pH 7:      41.820  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2078  hours   (86.6 days)
    Half-Life from Model Lake : 2.275E+004  hours   (948 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       0.963           8.38         1000       
   Water     46.5            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0855          3.24e+003    0          
     Persistence Time: 363 hr

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