ChemSpider 2D Image | tert-Butyl [2-(4-bromophenyl)ethyl]carbamate | C13H18BrNO2

tert-Butyl [2-(4-bromophenyl)ethyl]carbamate

  • Molecular FormulaC13H18BrNO2
  • Average mass300.191 Da
  • Monoisotopic mass299.052094 Da
  • ChemSpider ID10642110

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

[2-(4-Bromophényl)éthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-[2-(4-bromophenyl)ethyl]carbamate
120157-97-3 [RN]
2-Methyl-2-propanyl [2-(4-bromophenyl)ethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[2-(4-bromphenyl)ethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-(4-bromophenyl)ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl [2-(4-bromophenyl)ethyl]carbamate
tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate
[120157-97-3] [RN]
[2-(4-Bromo-phenyl)ethyl]-carbamic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
e2 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 389.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.4±23.2 °C
    Index of Refraction: 1.529
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 587.59
    ACD/KOC (pH 5.5): 3339.68
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 587.58
    ACD/KOC (pH 7.4): 3339.66
    Polar Surface Area: 38 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 233.3±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00031 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):  2.111
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.038E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -6.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4446
   Biowin2 (Non-Linear Model)     :   0.0444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0661  (months      )
   Biowin4 (Primary Survey Model) :   3.2328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0378
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2144
 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):  0.0413 Pa (0.00031 mm Hg)
  Log Koa (Koawin est  ): 10.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  0.0178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00261 
       Mackay model           :  0.00577 
       Octanol/air (Koa) model:  0.587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4622 E-12 cm3/molecule-sec
      Half-Life =     0.740 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4538
      Log Koc:  3.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.528E-006  L/mol-sec
  Kb Half-Life at pH 8:    2917.373  years  
  Kb Half-Life at pH 7: 2.917E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.693 (BCF = 493.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+005  hours   (4870 days)
    Half-Life from Model Lake : 1.275E+006  hours   (5.313E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0348          17.8         1000       
   Water     8.26            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  6.61            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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