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ChemSpider 2D Image | 2,6-Difluorobenzoate | C7H3F2O2

2,6-Difluorobenzoate

  • Molecular FormulaC7H3F2O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5307372
  • Charge - Charge


More details:






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

2,6-Difluorbenzoat [German] [ACD/IUPAC Name]
2,6-Difluorobenzoate [ACD/IUPAC Name]
2,6-Difluorobenzoate [French] [ACD/IUPAC Name]
Benzoic acid, 2,6-difluoro-, ion(1-) [ACD/Index Name]

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

ZINC00164540 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.18
    Log Kow (Exper. database match) =  1.59
       Exper. Ref:  Sotomatsu,T et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00176  (Modified Grain method)
    MP  (exp database):  159 deg C
    Subcooled liquid VP: 0.0414 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):  3063
       log Kow used: 1.59 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6599.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-007  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (exp database)
  Log Kaw used:  -5.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7708
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1238  (months      )
   Biowin4 (Primary Survey Model) :   3.6543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6782
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 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):  5.52 Pa (0.0414 mm Hg)
  Log Koa (Koawin est  ): 6.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-007 
       Octanol/air (Koa) model:  1.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-005 
       Mackay model           :  4.35E-005 
       Octanol/air (Koa) model:  0.000126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6528 E-12 cm3/molecule-sec
      Half-Life =     6.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.61
      Log Koc:  1.598 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.59 (expkow database)

 Volatilization from Water:
    Henry LC:  3.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2035  hours   (84.79 days)
    Half-Life from Model Lake : 2.231E+004  hours   (929.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            155          1000       
   Water     37.1            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.08e+003 hr




                    

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