ChemSpider 2D Image | 3-(Trifluoromethyl)phenoxyacetic acid | C9H7F3O3

3-(Trifluoromethyl)phenoxyacetic acid

  • Molecular FormulaC9H7F3O3
  • Average mass220.145 Da
  • Monoisotopic mass220.034729 Da
  • ChemSpider ID1513001

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

(3-Trifluoromethyl-phenoxy)-acetic acid
[3-(Trifluormethyl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
[3-(Trifluoromethyl)phenoxy]acetic acid [ACD/IUPAC Name]
2-[3-(trifluoromethyl)phenoxy]acetic acid
3-(Trifluoromethyl)phenoxyacetic acid
349-82-6 [RN]
Acetic acid, 2-[3-(trifluoromethyl)phenoxy]- [ACD/Index Name]
Acide [3-(trifluorométhyl)phénoxy]acétique [French] [ACD/IUPAC Name]
(3-(trifluoromethyl)phenoxy)acetic acid
(3-Trifluoromethylphenoxy)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 15351576 [DBID]
Enamine_004623 [DBID]
MFCD03147381 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 282.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 124.9±27.3 °C
    Index of Refraction: 1.470
    Molar Refractivity: 44.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): -0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.73
    ACD/LogD (pH 7.4): -1.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 158.1±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) =  2.29
    Log Kow (Exper. database match) =  2.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00119  (Modified Grain method)
    Subcooled liquid VP: 0.0037 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):  823.4
       log Kow used: 2.36 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.26 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 :   1.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.186E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (exp database)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3269
   Biowin2 (Non-Linear Model)     :   0.0524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5680
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8451
 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):  0.493 Pa (0.0037 mm Hg)
  Log Koa (Koawin est  ): 7.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-006 
       Octanol/air (Koa) model:  9.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00022 
       Mackay model           :  0.000486 
       Octanol/air (Koa) model:  0.000753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0472 E-12 cm3/molecule-sec
      Half-Life =     1.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.39
      Log Koc:  1.894 

 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 (expkow database)

 Volatilization from Water:
    Henry LC:  1.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5952  hours   (248 days)
    Half-Life from Model Lake : 6.505E+004  hours   (2710 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.602           31.9         1000       
   Water     21.4            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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