ChemSpider 2D Image | 3-[2-Chloro-5-(trifluoromethyl)phenyl]propanoic acid | C10H8ClF3O2

3-[2-Chloro-5-(trifluoromethyl)phenyl]propanoic acid

  • Molecular FormulaC10H8ClF3O2
  • Average mass252.617 Da
  • Monoisotopic mass252.016495 Da
  • ChemSpider ID21379338

More details:

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

2-chloro-5-(trifluoromethyl)benzenepropanoic acid
3-[2-Chlor-5-(trifluormethyl)phenyl]propansäure [German] [ACD/IUPAC Name]
3-[2-Chloro-5-(trifluoromethyl)phenyl]propanoic acid [ACD/IUPAC Name]
3-[2-Chloro-5-(trifluoromethyl)phenyl]propionic acid [ACD/IUPAC Name]
Acide 3-[2-chloro-5-(trifluorométhyl)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-chloro-5-(trifluoromethyl)- [ACD/Index Name]
QV2R BG EXFFF [WLN]
3-(2-Chloro-5-(trifluoromethyl)phenyl)propanoic acid
3-(2-chloro-5-(trifluoromethyl)phenyl)propionic acid
900027-13-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 298.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 134.3±25.9 °C
    Index of Refraction: 1.492
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 16.35
    ACD/KOC (pH 5.5): 130.59
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.06
    Polar Surface Area: 37 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 178.8±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000229  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  26.89
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.108 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 :   3.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.831E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -4.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0518
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2111  (months      )
   Biowin4 (Primary Survey Model) :   3.3606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2184
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2385
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 8.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.000123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.00977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8663 E-12 cm3/molecule-sec
      Half-Life =     3.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  569.8
      Log Koc:  2.756 

 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: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2463  hours   (102.6 days)
    Half-Life from Model Lake : 2.701E+004  hours   (1125 days)

 Removal In Wastewater Treatment:
    Total removal:              25.32  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.66            89.6         1000       
   Water     11.7            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  2.68            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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