ChemSpider 2D Image | methyl 4-(4-bromophenyl)benzoate | C14H11BrO2

methyl 4-(4-bromophenyl)benzoate

  • Molecular FormulaC14H11BrO2
  • Average mass291.140 Da
  • Monoisotopic mass289.994232 Da
  • ChemSpider ID644654

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 4'-bromo-, methyl ester [ACD/Index Name]
4'-Bromo-4-biphénylcarboxylate de méthyle [French] [ACD/IUPAC Name]
4'-Bromobiphenyl-4-carboxylic acid methyl ester
89901-03-1 [RN]
methyl 4-(4-bromophenyl)benzoate
Methyl 4'-bromo-4-biphenylcarboxylate [ACD/IUPAC Name]
methyl 4'-bromobiphenyl-4-carboxylate
Methyl-4'-brom-4-biphenylcarboxylat [German] [ACD/IUPAC Name]
MFCD00496638 [MDL number]
[1,1'-Biphenyl]-4-carboxylicacid, 4'-bromo-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00168449 [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: 382.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.3±23.2 °C
Index of Refraction: 1.588
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2254.40
ACD/KOC (pH 5.5): 8743.70
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2254.40
ACD/KOC (pH 7.4): 8743.70
Polar Surface Area: 26 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 208.8±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-006  (Modified Grain method)
    Subcooled liquid VP: 5.86E-005 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):  2.055
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-006  atm-m3/mole
   Group Method:   6.00E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -4.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6728
   Biowin2 (Non-Linear Model)     :   0.7818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4226
   Biowin6 (MITI Non-Linear Model):   0.2788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1649
 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):  0.00781 Pa (5.86E-005 mm Hg)
  Log Koa (Koawin est  ): 8.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000384 
       Octanol/air (Koa) model:  0.000171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.0135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9903 E-12 cm3/molecule-sec
      Half-Life =     5.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4743
      Log Koc:  3.676 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.809E-002  L/mol-sec
  Kb Half-Life at pH 8:     210.612  days   
  Kb Half-Life at pH 7:       5.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.751 (BCF = 564)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1667  hours   (69.45 days)
    Half-Life from Model Lake : 1.833E+004  hours   (763.6 days)

 Removal In Wastewater Treatment:
    Total removal:              54.98  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.45  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            129          1000       
   Water     13.6            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  9.76            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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