ChemSpider 2D Image | Ethyl 3-bromo-2-fluorobenzoate | C9H8BrFO2

Ethyl 3-bromo-2-fluorobenzoate

  • Molecular FormulaC9H8BrFO2
  • Average mass247.061 Da
  • Monoisotopic mass245.969162 Da
  • ChemSpider ID15988330

More details:

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

10533190 [Beilstein]
334792-76-6 [RN]
3-Bromo-2-fluorobenzoate d'éthyle [French] [ACD/IUPAC Name]
3-Bromo-2-fluorobenzoic acid ethyl ester
Benzoic acid, 3-bromo-2-fluoro-, ethyl ester [ACD/Index Name]
Ethyl 3-bromo-2-fluorobenzoate [ACD/IUPAC Name]
Ethyl-3-brom-2-fluorbenzoat [German] [ACD/IUPAC Name]
FR BE FVO2 [WLN]
3-bromo-2-fluoro-benzoic acid ethyl ester
MFCD10566819 [MDL number]

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

PubChem Substance ID 24859066 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 271.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 118.2±23.2 °C
    Index of Refraction: 1.525
    Molar Refractivity: 50.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.38
    ACD/KOC (pH 5.5): 1428.45
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.38
    ACD/KOC (pH 7.4): 1428.45
    Polar Surface Area: 26 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 164.2±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00871  (Modified Grain method)
    Subcooled liquid VP: 0.0165 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):  30.08
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  271.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-005  atm-m3/mole
   Group Method:   2.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.413E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -3.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1162
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5795
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6681
 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):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 6.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  7.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  5.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8880 E-12 cm3/molecule-sec
      Half-Life =     5.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  390.9
      Log Koc:  2.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.259E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.504  days   
  Kb Half-Life at pH 7:     355.044  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.925 (BCF = 84.23)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      33.67  hours   (1.403 days)
    Half-Life from Model Lake :      499.1  hours   (20.8 days)

 Removal In Wastewater Treatment:
    Total removal:              12.45  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.89  percent
    Total to Air:                1.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.35            136          1000       
   Water     16.6            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.971           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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