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ChemSpider 2D Image | Vinyl cyclohexyl(methyl)carbamate | C10H17NO2

Vinyl cyclohexyl(methyl)carbamate

  • Molecular FormulaC10H17NO2
  • Average mass183.247 Da
  • Monoisotopic mass183.125931 Da
  • ChemSpider ID14740920

More details:

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

Carbamic acid, N-cyclohexyl-N-methyl-, ethenyl ester [ACD/Index Name]
Cyclohexyl(méthyl)carbamate de vinyle [French] [ACD/IUPAC Name]
Vinyl cyclohexyl(methyl)carbamate [ACD/IUPAC Name]
Vinyl-cyclohexyl(methyl)carbamat [German] [ACD/IUPAC Name]
57933-90-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 257.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 109.4±19.8 °C
Index of Refraction: 1.484
Molar Refractivity: 51.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.81
ACD/KOC (pH 5.5): 512.26
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.81
ACD/KOC (pH 7.4): 512.26
Polar Surface Area: 30 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 34.8±5.0 dyne/cm
Molar Volume: 181.2±5.0 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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0573  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  148.5
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1117.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.304E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -4.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7398
   Biowin2 (Non-Linear Model)     :   0.8047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2535
   Biowin6 (MITI Non-Linear Model):   0.2337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0247
 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):  7.27 Pa (0.0545 mm Hg)
  Log Koa (Koawin est  ): 7.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E-007 
       Octanol/air (Koa) model:  2.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-005 
       Mackay model           :  3.3E-005 
       Octanol/air (Koa) model:  0.000203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0979 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 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): 2.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.92
      Log Koc:  1.977 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.326E-009  L/mol-sec
  Kb Half-Life at pH 8: 3.472E+006  years  
  Kb Half-Life at pH 7: 3.472E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.602 (BCF = 39.99)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      344.5  hours   (14.35 days)
    Half-Life from Model Lake :       3872  hours   (161.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           4.23         1000       
   Water     19.6            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.436           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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