ChemSpider 2D Image | 2-BOC-AMINO-4-BROMOTOLUENE | C12H16BrNO2

2-BOC-AMINO-4-BROMOTOLUENE

  • Molecular FormulaC12H16BrNO2
  • Average mass286.165 Da
  • Monoisotopic mass285.036438 Da
  • ChemSpider ID8954848

More details:

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

(5-Bromo-2-méthylphényl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(5-Bromo-2-methylphenyl)carbamic acid, 1,1-dimethylethyl ester
221538-07-4 [RN]
2-BOC-AMINO-4-BROMOTOLUENE
2-Methyl-2-propanyl (5-bromo-2-methylphenyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(5-brom-2-methylphenyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(5-bromo-2-methylphenyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD11504830 [MDL number]
N-Boc-5-bromo-2-methylaniline
tert-butyl 5-bromo-2-methylphenylcarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 131463 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 294.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 131.8±25.4 °C
Index of Refraction: 1.565
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 952.63
ACD/KOC (pH 5.5): 4719.69
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 952.63
ACD/KOC (pH 7.4): 4719.69
Polar Surface Area: 38 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 210.9±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000128  (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):  1.917
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -6.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4512
   Biowin2 (Non-Linear Model)     :   0.0537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0971  (months      )
   Biowin4 (Primary Survey Model) :   3.2530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1190
   Biowin6 (MITI Non-Linear Model):   0.0636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3949
 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  ): 10.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-005 
       Octanol/air (Koa) model:  0.00946 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00131 
       Mackay model           :  0.00289 
       Octanol/air (Koa) model:  0.431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5563 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.825 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    :  490.6
      Log Koc:  2.691 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.928E-004  L/mol-sec
  Kb Half-Life at pH 8:      37.050  years  
  Kb Half-Life at pH 7:     370.503  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.804 (BCF = 637.3)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.402E+004  hours   (1834 days)
    Half-Life from Model Lake : 4.804E+005  hours   (2.002E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0624          7.65         1000       
   Water     8.99            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  9.96            1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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