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Search term: MF = 'C_{8}H_{6}ClFO_{2}'
ChemSpider 2D Image | Methyl 2-chloro-6-fluorobenzoate | C8H6ClFO2

Methyl 2-chloro-6-fluorobenzoate

  • Molecular FormulaC8H6ClFO2
  • Average mass188.583 Da
  • Monoisotopic mass188.004028 Da
  • ChemSpider ID516295

More details:

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

151360-57-5 [RN]
2-Chloro-6-fluorobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-6-fluoro-, methyl ester [ACD/Index Name]
Methyl 2-chloro-6-fluorobenzoate [ACD/IUPAC Name]
Methyl-2-chlor-6-fluorbenzoat [German] [ACD/IUPAC Name]
[151360-57-5] [RN]
1-(2,3,4-Trifluorophenyl)ethanone [ACD/IUPAC Name]
243448-15-9 [RN]
2-Chloro-6-fluorobenzoic acid methyl ester
3-methoxythiophene-2-carboxylic acid
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 234.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 99.9±12.3 °C
Index of Refraction: 1.510
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.83
ACD/KOC (pH 5.5): 495.14
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.83
ACD/KOC (pH 7.4): 495.14
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 143.5±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) =  2.67
    Log Kow (Exper. database match) =  2.42
       Exper. Ref:  Sotomatsu,T et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.113  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  428.5
       log Kow used: 2.42 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  854.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-005  atm-m3/mole
   Group Method:   4.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.544E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (exp database)
  Log Kaw used:  -2.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1605
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5434
   Biowin6 (MITI Non-Linear Model):   0.0134
 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):  14.1 Pa (0.106 mm Hg)
  Log Koa (Koawin est  ): 5.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-007 
       Octanol/air (Koa) model:  5.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-006 
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  4.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7696 E-12 cm3/molecule-sec
      Half-Life =    13.898 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.9
      Log Koc:  2.326 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.163 (BCF = 14.57)
       log Kow used: 2.42 (expkow database)

 Volatilization from Water:
    Henry LC:  4.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.88  hours
    Half-Life from Model Lake :      332.1  hours   (13.84 days)

 Removal In Wastewater Treatment:
    Total removal:               5.11  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                2.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.3             334          1000       
   Water     22.4            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 835 hr

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