ChemSpider 2D Image | Methyl 4-bromo-2-chlorobenzoate | C8H6BrClO2

Methyl 4-bromo-2-chlorobenzoate

  • Molecular FormulaC8H6BrClO2
  • Average mass249.489 Da
  • Monoisotopic mass247.923965 Da
  • ChemSpider ID10810404

More details:

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

185312-82-7 [RN]
4-Bromo-2-chlorobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-2-chloro-, methyl ester [ACD/Index Name]
Methyl 4-bromo-2-chlorobenzoate [ACD/IUPAC Name]
Methyl-4-brom-2-chlorbenzoat [German] [ACD/IUPAC Name]
[185312-82-7] [RN]
45743-05-3 [RN]
4-Bromo-2-chloro-benzoic acid methyl ester
4-BROMO-2-CHLOROBENZOIC ACID METHYL ESTER
5-(Chloromethyl)-3-(Pyridin-3-Yl)-1,2,4-Oxadiazole
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 295.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.5±3.0 kJ/mol
    Flash Point: 132.3±21.8 °C
    Index of Refraction: 1.565
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 221.58
    ACD/KOC (pH 5.5): 1661.66
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 221.58
    ACD/KOC (pH 7.4): 1661.66
    Polar Surface Area: 26 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 155.5±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00371  (Modified Grain method)
    Subcooled liquid VP: 0.00797 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):  31.99
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-005  atm-m3/mole
   Group Method:   6.43E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.807E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -3.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5102
   Biowin2 (Non-Linear Model)     :   0.4631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5117
   Biowin6 (MITI Non-Linear Model):   0.3617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2398
 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):  1.06 Pa (0.00797 mm Hg)
  Log Koa (Koawin est  ): 6.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-006 
       Octanol/air (Koa) model:  1.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.000108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4950 E-12 cm3/molecule-sec
      Half-Life =    21.608 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.6
      Log Koc:  2.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.876  days   
  Kb Half-Life at pH 7:       1.721  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.889 (BCF = 77.5)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      145.4  hours   (6.06 days)
    Half-Life from Model Lake :       1719  hours   (71.63 days)

 Removal In Wastewater Treatment:
    Total removal:              10.53  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.04  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.59            519          1000       
   Water     17.7            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.924           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement