ChemSpider 2D Image | tert-Butyl cinnamylcarbamate | C14H19NO2

tert-Butyl cinnamylcarbamate

  • Molecular FormulaC14H19NO2
  • Average mass233.306 Da
  • Monoisotopic mass233.141586 Da
  • ChemSpider ID9022546

  • Double-bond stereo - Double-bond stereo

More details:

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

[(2E)-3-Phényl-2-propén-1-yl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
216959-50-1 [RN]
2-Methyl-2-propanyl [(2E)-3-phenyl-2-propen-1-yl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2E)-3-phenyl-2-propen-1-yl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(2E)-3-phenyl-2-propen-1-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl cinnamylcarbamate
(E)-tert-Butyl cinnamylcarbamate
115270-11-6 [RN]
CARBAMIC ACID, [(2E)-3-PHENYL-2-PROPENYL]-, 1,1-DIMETHYLETHYL ESTER
MFCD29917048
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 367.9±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 176.3±24.8 °C
    Index of Refraction: 1.540
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 207.18
    ACD/KOC (pH 5.5): 1583.63
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 207.18
    ACD/KOC (pH 7.4): 1583.61
    Polar Surface Area: 38 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 225.3±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000225  (Modified Grain method)
    Subcooled liquid VP: 0.000792 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):  16.84
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.102E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -6.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6602
   Biowin2 (Non-Linear Model)     :   0.6859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1463
   Biowin6 (MITI Non-Linear Model):   0.0957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1169
 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):  0.106 Pa (0.000792 mm Hg)
  Log Koa (Koawin est  ): 10.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-005 
       Octanol/air (Koa) model:  0.00308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4400 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.0400 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.688 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5168
      Log Koc:  3.713 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.666E-005  L/mol-sec
  Kb Half-Life at pH 8:    1318.232  years  
  Kb Half-Life at pH 7: 1.318E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.221 (BCF = 166.2)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.453E+004  hours   (3105 days)
    Half-Life from Model Lake : 8.131E+005  hours   (3.388E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0427          1.94         1000       
   Water     14.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  2.08            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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