ChemSpider 2D Image | methyl 3-bromo-4-tert-butylbenzoate | C12H15BrO2

methyl 3-bromo-4-tert-butylbenzoate

  • Molecular FormulaC12H15BrO2
  • Average mass271.150 Da
  • Monoisotopic mass270.025543 Da
  • ChemSpider ID10133275

More details:

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

14034-08-3 [RN]
3-Bromo-4-(2-méthyl-2-propanyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-4-(1,1-dimethylethyl)-, methyl ester [ACD/Index Name]
Methyl 3-bromo-4-(1,1-dimethylethyl)benzoate
Methyl 3-bromo-4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
methyl 3-bromo-4-tert-butylbenzoate
Methyl-3-brom-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
4-Bromo-2-ethylaniline [ACD/IUPAC Name]
BENZOIC ACID 3-BROMO-4-(1 1-DIMETHYLETHYL)- METHYL ESTER
DS-4728
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 304.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 137.7±24.6 °C
    Index of Refraction: 1.522
    Molar Refractivity: 64.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 885.26
    ACD/KOC (pH 5.5): 4478.31
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 885.26
    ACD/KOC (pH 7.4): 4478.31
    Polar Surface Area: 26 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 210.2±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000855  (Modified Grain method)
    Subcooled liquid VP: 0.00255 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):  2.01
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-005  atm-m3/mole
   Group Method:   1.65E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -2.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4984
   Biowin2 (Non-Linear Model)     :   0.4593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5099
   Biowin6 (MITI Non-Linear Model):   0.3736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0691
 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):  0.34 Pa (0.00255 mm Hg)
  Log Koa (Koawin est  ): 7.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  7.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000319 
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.000574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1150 E-12 cm3/molecule-sec
      Half-Life =     9.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   115.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  914.8
      Log Koc:  2.961 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.158E-001  L/mol-sec
  Kb Half-Life at pH 8:      69.260  days   
  Kb Half-Life at pH 7:       1.896  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.863 (BCF = 730)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      60.11  hours   (2.505 days)
    Half-Life from Model Lake :      793.8  hours   (33.08 days)

 Removal In Wastewater Treatment:
    Total removal:              62.83  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.95  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12            230          1000       
   Water     13.7            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  13.8            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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