ChemSpider 2D Image | 3-Hydroxy-4-(trifluoromethyl)benzoic acid | C8H5F3O3

3-Hydroxy-4-(trifluoromethyl)benzoic acid

  • Molecular FormulaC8H5F3O3
  • Average mass206.119 Da
  • Monoisotopic mass206.019073 Da
  • ChemSpider ID9118863

More details:

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

126541-87-5 [RN]
3-Hydroxy-4-(trifluormethyl)benzoesäure [German] [ACD/IUPAC Name]
3-Hydroxy-4-(trifluoromethyl)benzoic acid [ACD/IUPAC Name]
Acide 3-hydroxy-4-(trifluorométhyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-hydroxy-4-(trifluoromethyl)- [ACD/Index Name]
2-(Benzhydryloxy)-N,N-dimethylethanamine
3-Hydroxy -4-(trifluoromethyl)benzoic acid
3-hydroxy-4-(trifluoromethyl)benzoicacid
3-hydroxy-4-trifluoro-methylbenzoic acid
3-Hydroxy-4-trifluoromethylbenzoic acid
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 305.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 138.6±27.9 °C
    Index of Refraction: 1.510
    Molar Refractivity: 40.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.65
    ACD/LogD (pH 7.4): -0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 133.9±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000571 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):  1501
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -8.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4217
   Biowin2 (Non-Linear Model)     :   0.0948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6169
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8961
 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):  0.0761 Pa (0.000571 mm Hg)
  Log Koa (Koawin est  ): 10.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-005 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00142 
       Mackay model           :  0.00314 
       Octanol/air (Koa) model:  0.529 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4875 E-12 cm3/molecule-sec
      Half-Life =     4.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171
      Log Koc:  2.233 

 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: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.569E+006  hours   (3.57E+005 days)
    Half-Life from Model Lake : 9.347E+007  hours   (3.895E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000841        103          1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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