ChemSpider 2D Image | 2-Methyl-2-propanyl [2-cyclohexyl-1-(2-oxiranyl)ethyl]carbamate | C15H27NO3

2-Methyl-2-propanyl [2-cyclohexyl-1-(2-oxiranyl)ethyl]carbamate

  • Molecular FormulaC15H27NO3
  • Average mass269.380 Da
  • Monoisotopic mass269.199097 Da
  • ChemSpider ID13955124

More details:

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

[2-Cyclohexyl-1-(2-oxiranyl)éthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [2-cyclohexyl-1-(2-oxiranyl)ethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[2-cyclohexyl-1-(2-oxiranyl)ethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(2-cyclohexyl-1-oxiranylethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
[(1S)-(1'-(S)-N-Boc-amino-2-cyclohexylethyl)oxirane
103127-57-7 [RN]
107202-62-0 [RN]
CARBAMIC ACID, (2-CYCLOHEXYL-1-OXIRANYLETHYL)-, 1,1-DIMETHYLETHYL ESTER
MFCD08061628
tert-Butyl [2-cyclohexyl-1-(oxiran-2-yl)ethyl]carbamate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 382.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.1±20.4 °C
Index of Refraction: 1.489
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 646.18
ACD/KOC (pH 5.5): 3574.79
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 646.17
ACD/KOC (pH 7.4): 3574.74
Polar Surface Area: 51 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 257.2±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000473 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):  6.585
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.867E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -7.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1675
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0795
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7752
 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):  0.0631 Pa (0.000473 mm Hg)
  Log Koa (Koawin est  ): 11.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-005 
       Octanol/air (Koa) model:  0.0467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.00379 
       Octanol/air (Koa) model:  0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8011 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  917.9
      Log Koc:  2.963 

 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  

  Total Ka (acid-catalyzed) at 25 deg C :  1.474E-002  L/mol-sec
  Ka Half-Life at pH 7:      14.903  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.408 (BCF = 255.6)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.815E+005  hours   (2.84E+004 days)
    Half-Life from Model Lake : 7.435E+006  hours   (3.098E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00978         6.79         1000       
   Water     11.1            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.88            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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