ChemSpider 2D Image | 4-(Trifluoromethyl)phenylacetic acid | C9H7F3O2

4-(Trifluoromethyl)phenylacetic acid

  • Molecular FormulaC9H7F3O2
  • Average mass204.146 Da
  • Monoisotopic mass204.039810 Da
  • ChemSpider ID105768

More details:






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

(α,α,α-Trifluoro-p-tolyl)acetic acid
[4-(Trifluormethyl)phenyl]essigsäure [German] [ACD/IUPAC Name]
[4-(Trifluoromethyl)phenyl]acetic acid [ACD/IUPAC Name]
2-[4-(Trifluoromethyl)phenyl]acetic acid
251-263-5 [EINECS]
32857-62-8 [RN]
4-(Trifluoromethyl)benzeneacetic acid
4-(Trifluoromethyl)phenylacetic acid [ACD/IUPAC Name]
Acide [4-(trifluorométhyl)phényl]acétique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00004352 [DBID] [MDL number]
233021_ALDRICH [DBID]
91869_FLUKA [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 263.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 112.9±25.9 °C
Index of Refraction: 1.475
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 15.52
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 150.4±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) =  2.39
    Log Kow (Exper. database match) =  2.45
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00245  (Modified Grain method)
    MP  (exp database):  83-85 deg C
    Subcooled liquid VP: 0.00878 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):  836.4
       log Kow used: 2.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.44 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 :   3.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.868E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (exp database)
  Log Kaw used:  -4.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2573
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3153
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5193
 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):  1.17 Pa (0.00878 mm Hg)
  Log Koa (Koawin est  ): 7.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-006 
       Octanol/air (Koa) model:  4.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.26E-005 
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  0.000352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8706 E-12 cm3/molecule-sec
      Half-Life =     5.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.8
      Log Koc:  2.271 

 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: 2.45 (expkow database)

 Volatilization from Water:
    Henry LC:  3.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2180  hours   (90.83 days)
    Half-Life from Model Lake :  2.39E+004  hours   (995.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.98  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       1.35            137          1000       
   Water     20.8            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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