ChemSpider 2D Image | Difluoro(4-fluorophenyl)acetic acid | C8H5F3O2

Difluoro(4-fluorophenyl)acetic acid

  • Molecular FormulaC8H5F3O2
  • Average mass190.119 Da
  • Monoisotopic mass190.024170 Da
  • ChemSpider ID14886518

More details:

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

94010-78-3 [RN]
Acide difluoro(4-fluorophényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α,α,4-trifluoro- [ACD/Index Name]
Difluor(4-fluorphenyl)essigsäure [German] [ACD/IUPAC Name]
Difluoro(4-fluorophenyl)acetic acid [ACD/IUPAC Name]
(3-(Dimethylcarbamoyl)phenyl)boronic acid
[94010-78-3] [RN]
2,2-Difluoro-2-(4-fluorophenyl)acetic Acid
2,2-difluoro-2-(4-fluorophenyl)aceticacid
a,a,4-Trifluorobenzeneacetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 250.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 105.2±25.9 °C
    Index of Refraction: 1.473
    Molar Refractivity: 37.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): -1.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 132.8±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0139  (Modified Grain method)
    Subcooled liquid VP: 0.0281 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):  947.5
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1150.5 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 :   2.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.670E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -5.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2642
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4803
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3069
 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):  3.75 Pa (0.0281 mm Hg)
  Log Koa (Koawin est  ): 7.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-007 
       Octanol/air (Koa) model:  8.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-005 
       Mackay model           :  6.41E-005 
       Octanol/air (Koa) model:  0.000695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4501 E-12 cm3/molecule-sec
      Half-Life =     3.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.6
      Log Koc:  2.032 

 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: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3959  hours   (164.9 days)
    Half-Life from Model Lake :  4.33E+004  hours   (1804 days)

 Removal In Wastewater Treatment:
    Total removal:               3.02  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.873           74.4         1000       
   Water     19.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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