ChemSpider 2D Image | Methyl 2-(4-bromophenyl)-2-methylpropanoate | C11H13BrO2

Methyl 2-(4-bromophenyl)-2-methylpropanoate

  • Molecular FormulaC11H13BrO2
  • Average mass257.124 Da
  • Monoisotopic mass256.009888 Da
  • ChemSpider ID2885105

More details:

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

154825-97-5 [RN]
2-(4-Bromophényl)-2-méthylpropanoate de méthyle [French] [ACD/IUPAC Name]
2-(4-Bromophenyl)-2-methylpropionic acid methyl ester
Benzeneacetic acid, 4-bromo-α,α-dimethyl-, methyl ester [ACD/Index Name]
ER DX1&1&VO1 [WLN]
Methyl 2-(4-bromophenyl)-2,2-dimethylacetate
Methyl 2-(4-bromophenyl)-2-methylpropanoate [ACD/IUPAC Name]
Methyl 4-bromo-α,α-dimethylbenzeneacetate
Methyl-2-(4-bromphenyl)-2-methylpropanoat [German] [ACD/IUPAC Name]
MFCD02683357 [MDL number]
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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: 290.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 129.4±20.4 °C
    Index of Refraction: 1.523
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 326.01
    ACD/KOC (pH 5.5): 2190.67
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 326.01
    ACD/KOC (pH 7.4): 2190.67
    Polar Surface Area: 26 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 35.8±3.0 dyne/cm
    Molar Volume: 192.3±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) =  3.84

 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):  11.3
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.976E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -3.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.231
      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  ): 7.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E-006 
       Octanol/air (Koa) model:  4.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000313 
       Octanol/air (Koa) model:  0.000334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0247 E-12 cm3/molecule-sec
      Half-Life =     5.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.394 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    :  575.9
      Log Koc:  2.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.258 (BCF = 181.3)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.09  hours   (4.004 days)
    Half-Life from Model Lake :       1183  hours   (49.28 days)

 Removal In Wastewater Treatment:
    Total removal:              23.70  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.01  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.96            127          1000       
   Water     16.7            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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