ChemSpider 2D Image | 2-[[2-(Trifluoromethyl)-4-pyridinyl]amino]benzoic acid | C13H9F3N2O2

2-[[2-(Trifluoromethyl)-4-pyridinyl]amino]benzoic acid

  • Molecular FormulaC13H9F3N2O2
  • Average mass282.218 Da
  • Monoisotopic mass282.061615 Da
  • ChemSpider ID1225873

More details:

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

2-[[2-(Trifluoromethyl)-4-pyridinyl]amino]benzoic acid
2-{[2-(Trifluormethyl)-4-pyridinyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-{[2-(Trifluoromethyl)-4-pyridinyl]amino}benzoic acid [ACD/IUPAC Name]
2-{[2-(trifluoromethyl)pyridin-4-yl]amino}benzoic acid
478068-00-7 [RN]
Acide 2-{[2-(trifluorométhyl)-4-pyridinyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]- [ACD/Index Name]
2-((2-(TRIFLUOROMETHYL)-4-PYRIDINYL)AMINO)BENZENECARBOXYLIC ACID
2-(2-Trifluoromethyl-pyridin-4-ylamino)-benzoic acid
2-[[2-(trifluoromethyl)-4-pyridyl]amino]benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 385.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 187.1±27.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 65.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 32.28
    ACD/KOC (pH 5.5): 140.39
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 1.47
    ACD/KOC (pH 7.4): 6.39
    Polar Surface Area: 62 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 194.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-007  (Modified Grain method)
    Subcooled liquid VP: 2.07E-005 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):  6.481
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.683 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 :   2.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.684E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1187
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8013  (months      )
   Biowin4 (Primary Survey Model) :   3.0468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1680
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7969
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 14.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9934 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1204
      Log Koc:  3.081 

 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: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.098E+009  hours   (1.708E+008 days)
    Half-Life from Model Lake : 4.471E+010  hours   (1.863E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.18e-006       4.35         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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