ChemSpider 2D Image | 4-(Trifluoromethoxy)benzoic acid | C8H5F3O3

4-(Trifluoromethoxy)benzoic acid

  • Molecular FormulaC8H5F3O3
  • Average mass206.119 Da
  • Monoisotopic mass206.019073 Da
  • ChemSpider ID60933

More details:

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

206-352-3 [EINECS]
330-12-1 [RN]
4-(Trifluormethoxy)benzoesäure [German] [ACD/IUPAC Name]
4-(Trifluoromethoxy)benzoic acid [ACD/IUPAC Name]
977356 [Beilstein]
Acide 4-(trifluorométhoxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(trifluoromethoxy)- [ACD/Index Name]
p-(Trifluoromethoxy)benzoic acid
QVR DOXFFF [WLN]
67613 [PubChem CID]
More...

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

MFCD00002541 [DBID]
301396_ALDRICH [DBID]
CCRIS 4693 [DBID]
IFLab1_006322 [DBID]
IFLab2_000032 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 230.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 93.0±25.9 °C
Index of Refraction: 1.478
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 16.82
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 142.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000431  (Modified Grain method)
    MP  (exp database):  152 deg C
    Subcooled liquid VP: 0.00849 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):  130.3
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.98 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 :   5.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.971E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -5.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4378
   Biowin2 (Non-Linear Model)     :   0.2855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7561
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8980
 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):  1.13 Pa (0.00849 mm Hg)
  Log Koa (Koawin est  ): 8.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-006 
       Octanol/air (Koa) model:  9.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.57E-005 
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.00785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4823 E-12 cm3/molecule-sec
      Half-Life =     1.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.98
      Log Koc:  1.623 

 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: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+004  hours   (693.6 days)
    Half-Life from Model Lake : 1.817E+005  hours   (7572 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.274           30.3         1000       
   Water     15              900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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