ChemSpider 2D Image | 2-(Trifluoromethyl)benzoic acid | C8H5F3O2

2-(Trifluoromethyl)benzoic acid

  • Molecular FormulaC8H5F3O2
  • Average mass190.119 Da
  • Monoisotopic mass190.024170 Da
  • ChemSpider ID9515

More details:






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

2-(Trifluormethyl)benzoesäure [German] [ACD/IUPAC Name]
2-(Trifluoromethyl)benzoic acid [ACD/IUPAC Name]
207-093-9 [EINECS]
2-Carboxybenzotrifluoride
433-97-6 [RN]
Acide 2-(trifluorométhyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(trifluoromethyl)- [ACD/Index Name]
QVR BXFFF [WLN]
α,α,α-Trifluoro-o-toluic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0R1CK7MZUA [DBID]
MFCD00002476 [DBID] [MDL number]
196886_ALDRICH [DBID]
CCRIS 4693 [DBID]
Enamine_005364 [DBID]
NCIOpen2_001264 [DBID]
NSC 88326 [DBID]
NSC88326 [DBID]
UNII:0R1CK7MZUA [DBID]
UNII-0R1CK7MZUA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 243.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 101.2±27.3 °C
Index of Refraction: 1.475
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.34
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 135.5±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00299  (Modified Grain method)
    MP  (exp database):  111 deg C
    Subcooled liquid VP: 0.021 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):  363.3
       log Kow used: 2.49 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4800 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.03 mg/L
    Wat Sol (Exper. database match) =  4800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -4.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3135
   Biowin2 (Non-Linear Model)     :   0.0503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6085
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 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):  2.8 Pa (0.021 mm Hg)
  Log Koa (Koawin est  ): 6.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  1.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-005 
       Mackay model           :  8.57E-005 
       Octanol/air (Koa) model:  0.000157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6293 E-12 cm3/molecule-sec
      Half-Life =    16.998 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.6
      Log Koc:  2.024 

 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: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      858.4  hours   (35.77 days)
    Half-Life from Model Lake :       9480  hours   (395 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14            408          1000       
   Water     21.4            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.172           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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