ChemSpider 2D Image | 4-Methylphenyl 4-bromobenzoate | C14H11BrO2

4-Methylphenyl 4-bromobenzoate

  • Molecular FormulaC14H11BrO2
  • Average mass291.140 Da
  • Monoisotopic mass289.994232 Da
  • ChemSpider ID742076

More details:

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

4-Bromobenzoate de 4-méthylphényle [French] [ACD/IUPAC Name]
4-Methylphenyl 4-bromobenzoate [ACD/IUPAC Name]
4-Methylphenyl-4-brombenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, 4-methylphenyl ester [ACD/Index Name]
(4-Methylphenyl) 4-bromobenzoate
107456-33-7 [RN]
4-methylphenyl4-bromobenzoate
p-tolyl 4-bromobenzoate

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

AO-548/41714248 [DBID]
ZINC00383702 [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: 372.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.9±23.2 °C
    Index of Refraction: 1.602
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3247.64
    ACD/KOC (pH 5.5): 11354.69
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3247.64
    ACD/KOC (pH 7.4): 11354.69
    Polar Surface Area: 26 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 205.3±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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 :   5.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.281E-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:  -3.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7274
   Biowin2 (Non-Linear Model)     :   0.8645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4637
   Biowin6 (MITI Non-Linear Model):   0.3401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1273
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 8.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  3.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.00256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9938 E-12 cm3/molecule-sec
      Half-Life =     2.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4435
      Log Koc:  3.647 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.704E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.217  days   
  Kb Half-Life at pH 7:      92.168  days   

 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:  5.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      178.9  hours   (7.453 days)
    Half-Life from Model Lake :       2094  hours   (87.27 days)

 Removal In Wastewater Treatment:
    Total removal:              55.06  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.41  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            51.4         1000       
   Water     14.9            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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