ChemSpider 2D Image | tert-Butyl 4-cyanobenzylcarbamate | C13H16N2O2

tert-Butyl 4-cyanobenzylcarbamate

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID8974889

More details:

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

(4-Cyanobenzyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (4-cyanobenzyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(4-cyanbenzyl)carbamat [German] [ACD/IUPAC Name]
66389-80-8 [RN]
Carbamic acid, N-[(4-cyanophenyl)methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 4-cyanobenzylcarbamate
[66389-80-8] [RN]
4-(Boc-aminomethyl)benzonitrile
4-BOC-AMINOMETHYL-BENZONITRILE
Boc-NH-CH2C6H4-4-CN
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 392.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.4±25.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 64.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.41
    ACD/KOC (pH 5.5): 608.15
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.41
    ACD/KOC (pH 7.4): 608.13
    Polar Surface Area: 62 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 44.4±5.0 dyne/cm
    Molar Volume: 209.9±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  102.1
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -8.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8396
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3446  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0953
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1259
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 10.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.529 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0623 E-12 cm3/molecule-sec
      Half-Life =     0.967 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  901.1
      Log Koc:  2.955 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.059E-005  L/mol-sec
  Kb Half-Life at pH 8:    1066.577  years  
  Kb Half-Life at pH 7: 1.067E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.281 (BCF = 19.1)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.612E+006  hours   (2.338E+005 days)
    Half-Life from Model Lake : 6.122E+007  hours   (2.551E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.0013          23.2         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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