ChemSpider 2D Image | 2-Methyl-2-propanyl 3-cyclohexen-1-ylcarbamate | C11H19NO2

2-Methyl-2-propanyl 3-cyclohexen-1-ylcarbamate

  • Molecular FormulaC11H19NO2
  • Average mass197.274 Da
  • Monoisotopic mass197.141586 Da
  • ChemSpider ID9238534

More details:

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

2-Methyl-2-propanyl 3-cyclohexen-1-ylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-cyclohexen-1-ylcarbamat [German] [ACD/IUPAC Name]
3-Cyclohexén-1-ylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-3-cyclohexen-1-yl-, 1,1-dimethylethyl ester [ACD/Index Name]
[135262-85-0] [RN]
135262-85-0 [RN]
3-Hydroxycyclobutanone [ACD/IUPAC Name]
4-(Boc-amino)cyclohexene
4-(tert-butoxycarbonylamino)-1-cyclohexene
CARBAMIC ACID 3-CYCLOHEXEN-1-YL-,TERT-BUTYL ESTER
More...

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

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 288.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.7±3.0 kJ/mol
    Flash Point: 128.1±21.8 °C
    Index of Refraction: 1.483
    Molar Refractivity: 56.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.66
    ACD/KOC (pH 5.5): 718.34
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.66
    ACD/KOC (pH 7.4): 718.34
    Polar Surface Area: 38 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 34.1±5.0 dyne/cm
    Molar Volume: 197.2±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0144  (Modified Grain method)
    Subcooled liquid VP: 0.02 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  59.53
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  642.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.279E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -4.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5492
   Biowin2 (Non-Linear Model)     :   0.3760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2346
   Biowin6 (MITI Non-Linear Model):   0.1603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2045
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 8.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  4.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  0.00346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3252 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.504 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  823.6
      Log Koc:  2.916 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.897 (BCF = 78.85)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2532  hours   (105.5 days)
    Half-Life from Model Lake : 2.774E+004  hours   (1156 days)

 Removal In Wastewater Treatment:
    Total removal:              10.41  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0425          0.944        1000       
   Water     18.4            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.979           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement