ChemSpider 2D Image | 3-(2-chloro-4-trifluoromethylphenoxy)benzoic acid | C14H8ClF3O3

3-(2-chloro-4-trifluoromethylphenoxy)benzoic acid

  • Molecular FormulaC14H8ClF3O3
  • Average mass316.660 Da
  • Monoisotopic mass316.011414 Da
  • ChemSpider ID82788

More details:

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

264-433-9 [EINECS]
3-(2-Chloro-4-(trifluoromethyl)phenoxy)benzoic acid
3-(2-chloro-4-trifluoromethylphenoxy)benzoic acid
3-[2-Chlor-4-(trifluormethyl)phenoxy]benzoesäure [German] [ACD/IUPAC Name]
3-[2-Chloro-4-(trifluoromethyl)phenoxy]- benzoic acid
3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid [ACD/IUPAC Name]
63734-62-3 [RN]
Acide 3-[2-chloro-4-(trifluorométhyl)phénoxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]- [ACD/Index Name]
[63734-62-3] [RN]
More...

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

IFR9214DL2 [DBID]
UNII:IFR9214DL2 [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: 374.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 180.0±27.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 69.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 28.59
    ACD/KOC (pH 5.5): 136.28
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 1.13
    ACD/KOC (pH 7.4): 5.39
    Polar Surface Area: 47 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 218.0±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-007  (Modified Grain method)
    Subcooled liquid VP: 1.69E-005 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):  0.9521
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11493 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 :   1.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.359E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -6.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2027
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8096  (months      )
   Biowin4 (Primary Survey Model) :   3.0360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4581
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2094
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 10.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.0197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8256 E-12 cm3/molecule-sec
      Half-Life =     5.859 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2654
      Log Koc:  3.424 

 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: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.81E+004  hours   (2837 days)
    Half-Life from Model Lake :  7.43E+005  hours   (3.096E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0627          141          1000       
   Water     7.37            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement