ChemSpider 2D Image | 3-[4-(Trifluoromethoxy)phenyl]propanoic acid | C10H9F3O3

3-[4-(Trifluoromethoxy)phenyl]propanoic acid

  • Molecular FormulaC10H9F3O3
  • Average mass234.172 Da
  • Monoisotopic mass234.050385 Da
  • ChemSpider ID8689236

More details:

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

3-[4-(Trifluormethoxy)phenyl]propansäure [German] [ACD/IUPAC Name]
3-[4-(Trifluoromethoxy)phenyl]propanoic acid [ACD/IUPAC Name]
3-[4-(Trifluoromethoxy)phenyl]propionic acid [ACD/IUPAC Name]
4-(Trifluoromethoxy)benzenepropanoic acid
4-(Trifluoromethoxy)hydrocinnamic acid
886499-74-7 [RN]
8907428 [Beilstein]
Acide 3-[4-(trifluorométhoxy)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-(trifluoromethoxy)- [ACD/Index Name]
QV2R DOXFFF [WLN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 277.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 121.5±25.9 °C
    Index of Refraction: 1.477
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 7.91
    ACD/KOC (pH 5.5): 80.79
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.27
    Polar Surface Area: 47 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 173.8±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000433  (Modified Grain method)
    Subcooled liquid VP: 0.00167 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):  102.3
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.292 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 :   2.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -5.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3749
   Biowin2 (Non-Linear Model)     :   0.0746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4706
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7234
 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):  0.223 Pa (0.00167 mm Hg)
  Log Koa (Koawin est  ): 9.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  0.00047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000486 
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.0362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7292 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.9
      Log Koc:  2.146 

 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: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.282E+004  hours   (1368 days)
    Half-Life from Model Lake : 3.582E+005  hours   (1.492E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.128           8.94         1000       
   Water     14.2            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.691           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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