ChemSpider 2D Image | TERT-BUTYL 3-BROMOBENZYLCARBAMATE | C12H16BrNO2

TERT-BUTYL 3-BROMOBENZYLCARBAMATE

  • Molecular FormulaC12H16BrNO2
  • Average mass286.165 Da
  • Monoisotopic mass285.036438 Da
  • ChemSpider ID9208613

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

(3-Bromobenzyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
171663-13-1 [RN]
2-Methyl-2-propanyl (3-bromobenzyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3-brombenzyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(3-bromophenyl)methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD08703139 [MDL number]
TERT-BUTYL 3-BROMOBENZYLCARBAMATE
(3-BROMO-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER
(3-Bromo-benzyl)-carbamicacidtert-butylester
[171663-13-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 374.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.2±23.2 °C
    Index of Refraction: 1.534
    Molar Refractivity: 67.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 337.23
    ACD/KOC (pH 5.5): 2244.39
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.23
    ACD/KOC (pH 7.4): 2244.35
    Polar Surface Area: 38 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 216.8±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000621 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):  6.688
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.700E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -6.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3966
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1719  (months      )
   Biowin4 (Primary Survey Model) :   3.3215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0301
   Biowin6 (MITI Non-Linear Model):   0.0474
 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):  0.0828 Pa (0.000621 mm Hg)
  Log Koa (Koawin est  ): 10.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-005 
       Octanol/air (Koa) model:  0.00764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00131 
       Mackay model           :  0.00289 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2568 E-12 cm3/molecule-sec
      Half-Life =     0.807 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2460
      Log Koc:  3.391 

 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 = 2.315 (BCF = 206.6)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.514E+005  hours   (6310 days)
    Half-Life from Model Lake : 1.652E+006  hours   (6.884E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0284          19.4         1000       
   Water     8.92            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.2             1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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