ChemSpider 2D Image | Methyl 2-bromo-5-fluorobenzoate | C8H6BrFO2

Methyl 2-bromo-5-fluorobenzoate

  • Molecular FormulaC8H6BrFO2
  • Average mass233.034 Da
  • Monoisotopic mass231.953506 Da
  • ChemSpider ID122475

More details:

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

2575195 [Beilstein]
2-Bromo-5-fluorobenzoate de méthyle [French] [ACD/IUPAC Name]
2-Bromo-5-fluorobenzoic acid methyl ester
2-Bromo-5-fluorobenzoic acid, methyl ester
614-965-6 [EINECS]
6942-39-8 [RN]
Benzoic acid, 2-bromo-5-fluoro-, methyl ester [ACD/Index Name]
FR DE CVO1 [WLN]
Methyl 2-bromo-5-fluorobenzoate [ACD/IUPAC Name]
Methyl-2-brom-5-fluorbenzoat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC57466 [DBID]
ZINC01688074 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 247.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 103.5±23.2 °C
    Index of Refraction: 1.531
    Molar Refractivity: 45.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.31
    ACD/KOC (pH 5.5): 935.53
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.31
    ACD/KOC (pH 7.4): 935.53
    Polar Surface Area: 26 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 147.7±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.027  (Modified Grain method)
    Subcooled liquid VP: 0.0404 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):  94.28
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  881.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-005  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.781E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -3.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1095
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5718
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  5.39 Pa (0.0404 mm Hg)
  Log Koa (Koawin est  ): 6.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E-007 
       Octanol/air (Koa) model:  3.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-005 
       Mackay model           :  4.46E-005 
       Octanol/air (Koa) model:  2.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3724 E-12 cm3/molecule-sec
      Half-Life =    28.719 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.23E-005 (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 :  2.069E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.769  days   
  Kb Half-Life at pH 7:       1.061  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.547 (BCF = 35.26)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      43.52  hours   (1.813 days)
    Half-Life from Model Lake :      602.8  hours   (25.11 days)

 Removal In Wastewater Treatment:
    Total removal:               6.16  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.91  percent
    Total to Air:                1.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.27            689          1000       
   Water     18.7            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.357           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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