ChemSpider 2D Image | N-[2-(Trifluoromethyl)phenyl]isonicotinamide | C13H9F3N2O

N-[2-(Trifluoromethyl)phenyl]isonicotinamide

  • Molecular FormulaC13H9F3N2O
  • Average mass266.219 Da
  • Monoisotopic mass266.066711 Da
  • ChemSpider ID635796

More details:

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

4-Pyridinecarboxamide, N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[2-(Trifluormethyl)phenyl]isonicotinamid [German] [ACD/IUPAC Name]
N-[2-(Trifluoromethyl)phenyl]isonicotinamide [ACD/IUPAC Name]
N-[2-(Trifluorométhyl)phényl]isonicotinamide [French] [ACD/IUPAC Name]
313382-55-7 [RN]
4-pyridyl-N-[2-(trifluoromethyl)phenyl]carboxamide
c13h9f3n2o
MFCD00432556
N-(2-(trifluoromethyl)phenyl)isonicotinamide
N-(2-Trifluoromethyl-phenyl)-isonicotinamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05160953 [DBID]
ZINC00138052 [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: 276.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 120.9±27.3 °C
    Index of Refraction: 1.569
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.81
    ACD/KOC (pH 5.5): 578.70
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.94
    ACD/KOC (pH 7.4): 580.07
    Polar Surface Area: 42 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 195.0±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-007  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  447.9
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.421E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -9.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1560
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8295  (months      )
   Biowin4 (Primary Survey Model) :   3.3759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1311
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1458
 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):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 11.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.0351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8330 E-12 cm3/molecule-sec
      Half-Life =     3.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2645
      Log Koc:  3.422 

 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 = 0.771 (BCF = 5.908)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.873E+007  hours   (2.864E+006 days)
    Half-Life from Model Lake : 7.497E+008  hours   (3.124E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.000111        90.6         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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