ChemSpider 2D Image | 2-Methyl-2-propanyl-[cyan(phenyl)methyl]carbamat | C13H16N2O2

2-Methyl-2-propanyl-[cyan(phenyl)methyl]carbamat

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID3439936

More details:

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

(Cyano-phenyl-methyl)-carbamic acid tert-butyl ester
[Cyano(phényl)méthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [cyano(phenyl)methyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[cyan(phenyl)methyl]carbamat
2-Methyl-2-propanyl-[cyan(phenyl)methyl]carbamat [German] [ACD/IUPAC Name]
78558-73-3 [RN]
Carbamic acid, N-(cyanophenylmethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
(CYANO-PHENYL-METHYL)-CARBAMICACIDTERT-BUTYLESTER
(tert-butoxy)-N-(cyanophenylmethyl)carboxamide
177723-19-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-967/15488257 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 367.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 176.3±25.9 °C
    Index of Refraction: 1.520
    Molar Refractivity: 64.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.04
    ACD/KOC (pH 5.5): 488.27
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.79
    ACD/KOC (pH 7.4): 485.18
    Polar Surface Area: 62 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 211.3±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000188 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):  123.5
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1539.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.969E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -9.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9677
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1495
   Biowin6 (MITI Non-Linear Model):   0.0991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0373
 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):  0.0251 Pa (0.000188 mm Hg)
  Log Koa (Koawin est  ): 12.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0043 
       Mackay model           :  0.00948 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8923 E-12 cm3/molecule-sec
      Half-Life =     1.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  919.8
      Log Koc:  2.964 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.091E-006  L/mol-sec
  Kb Half-Life at pH 8:    3605.720  years  
  Kb Half-Life at pH 7: 3.606E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.206 (BCF = 16.09)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.31E+008  hours   (5.46E+006 days)
    Half-Life from Model Lake : 1.429E+009  hours   (5.956E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       5.69e-005       32.5         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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