ChemSpider 2D Image | N-[4-(Trifluoromethoxy)phenyl]isonicotinamide | C13H9F3N2O2

N-[4-(Trifluoromethoxy)phenyl]isonicotinamide

  • Molecular FormulaC13H9F3N2O2
  • Average mass282.218 Da
  • Monoisotopic mass282.061615 Da
  • ChemSpider ID2000510

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

4-Pyridinecarboxamide, N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
N-[4-(Trifluormethoxy)phenyl]isonicotinamid [German] [ACD/IUPAC Name]
N-[4-(Trifluoromethoxy)phenyl]isonicotinamide [ACD/IUPAC Name]
N-[4-(Trifluorométhoxy)phényl]isonicotinamide [French] [ACD/IUPAC Name]
850376-67-9 [RN]
AC1MBP2Y
AGN-PC-0KJW6S
AKOS001181842
AO-854/14402101
MCULE-7942583516
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03611219 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 277.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 121.7±27.3 °C
    Index of Refraction: 1.568
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.36
    ACD/KOC (pH 5.5): 481.97
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.45
    ACD/KOC (pH 7.4): 483.14
    Polar Surface Area: 51 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 201.9±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) =  2.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  399.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  163.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.23E-007  (Modified Grain method)
        Subcooled liquid VP: 8.6E-006 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):  101.7
           log Kow used: 2.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  295.91 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.45E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.179E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.56  (KowWin est)
      Log Kaw used:  -10.516  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.076
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2803
       Biowin2 (Non-Linear Model)     :   0.0333
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7360  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.4300  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2788
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3238
     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):  0.00115 Pa (8.6E-006 mm Hg)
      Log Koa (Koawin est  ): 13.076
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00262 
           Octanol/air (Koa) model:  2.92 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0863 
           Mackay model           :  0.173 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.5864 E-12 cm3/molecule-sec
          Half-Life =     0.923 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.078 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1052
          Log Koc:  3.022 
    
     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 = 1.270 (BCF = 18.61)
           log Kow used: 2.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.32E+009  hours   (5.501E+007 days)
        Half-Life from Model Lake :  1.44E+010  hours   (6.001E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.28  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.17  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       2.3e-006        22.2         1000       
       Water     11.3            4.32e+003    1000       
       Soil      88.6            8.64e+003    1000       
       Sediment  0.115           3.89e+004    0          
         Persistence Time: 4.94e+003 hr
    
    
    
    
                        

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