ChemSpider 2D Image | 2-[3-(Trifluoromethyl)phenoxy]butanoic acid | C11H11F3O3

2-[3-(Trifluoromethyl)phenoxy]butanoic acid

  • Molecular FormulaC11H11F3O3
  • Average mass248.198 Da
  • Monoisotopic mass248.066025 Da
  • ChemSpider ID12561086

More details:

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

2-[3-(Trifluormethyl)phenoxy]butansäure [German] [ACD/IUPAC Name]
2-[3-(Trifluoromethyl)phenoxy]butanoic acid [ACD/IUPAC Name]
60626-14-4 [RN]
Acide 2-[3-(trifluorométhyl)phénoxy]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[3-(trifluoromethyl)phenoxy]- [ACD/Index Name]
2-(3-(Trifluoromethyl)phenoxy)butanoic acid
2-(3-Trifluoromethyl-phenoxy)-butyricacid
2-[3-(trifluoromethyl)phenoxy]butanoicacid

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

MFCD03422235 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 306.2±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: 139.0±27.9 °C
    Index of Refraction: 1.469
    Molar Refractivity: 53.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.31
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 191.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000308  (Modified Grain method)
    Subcooled liquid VP: 0.00124 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):  111.2
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.637 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 :   2.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.046E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -4.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3136
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4343
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5997
 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):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 8.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  3.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.00296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0071 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  250.4
      Log Koc:  2.399 

 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: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3591  hours   (149.6 days)
    Half-Life from Model Lake :  3.93E+004  hours   (1638 days)

 Removal In Wastewater Treatment:
    Total removal:               7.81  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.453           16           1000       
   Water     17.3            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.62            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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