ChemSpider 2D Image | tert-Butyl 4-bromobenzoate | C11H13BrO2

tert-Butyl 4-bromobenzoate

  • Molecular FormulaC11H13BrO2
  • Average mass257.124 Da
  • Monoisotopic mass256.009888 Da
  • ChemSpider ID9509312

More details:

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

2-Methyl-2-propanyl 4-bromobenzoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-brombenzoat [German] [ACD/IUPAC Name]
4-Bromobenzoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
59247-47-1 [RN]
Benzoic acid, 4-bromo-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 4-bromobenzoate
tert-Butyl-4-Bromobenzoate
[59247-47-1] [RN]
110611-91-1 [RN]
110661-91-1 [RN]
More...

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: 297.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.4±19.8 °C
Index of Refraction: 1.529
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 581.43
ACD/KOC (pH 5.5): 3314.59
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 581.43
ACD/KOC (pH 7.4): 3314.59
Polar Surface Area: 26 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 193.1±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00233  (Modified Grain method)
    Subcooled liquid VP: 0.00574 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):  7.073
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-005  atm-m3/mole
   Group Method:   2.18E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -2.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5050
   Biowin2 (Non-Linear Model)     :   0.5090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5594
   Biowin6 (MITI Non-Linear Model):   0.4972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0533
 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):  0.765 Pa (0.00574 mm Hg)
  Log Koa (Koawin est  ): 6.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E-006 
       Octanol/air (Koa) model:  2.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000313 
       Octanol/air (Koa) model:  0.000178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6208 E-12 cm3/molecule-sec
      Half-Life =     6.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.597E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.495  days   
  Kb Half-Life at pH 7:       4.777  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.442 (BCF = 276.6)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       44.7  hours   (1.863 days)
    Half-Life from Model Lake :      622.1  hours   (25.92 days)

 Removal In Wastewater Treatment:
    Total removal:              34.48  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.35  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21            158          1000       
   Water     15.5            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  4.42            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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