ChemSpider 2D Image | N-{2-[5-(Trifluoromethyl)-1H-benzimidazol-1-yl]vinyl}-4-biphenylcarboxamide | C23H16F3N3O

N-{2-[5-(Trifluoromethyl)-1H-benzimidazol-1-yl]vinyl}-4-biphenylcarboxamide

  • Molecular FormulaC23H16F3N3O
  • Average mass407.388 Da
  • Monoisotopic mass407.124542 Da
  • ChemSpider ID4373325

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[2-[5-(trifluoromethyl)-1H-benzimidazol-1-yl]ethenyl]- [ACD/Index Name]
N-{2-[5-(Trifluormethyl)-1H-benzimidazol-1-yl]vinyl}-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-{2-[5-(Trifluoromethyl)-1H-benzimidazol-1-yl]vinyl}-4-biphenylcarboxamide [ACD/IUPAC Name]
N-{2-[5-(Trifluorométhyl)-1H-benzimidazol-1-yl]vinyl}-4-biphénylcarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 109.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1409.15
ACD/KOC (pH 5.5): 6240.48
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1413.69
ACD/KOC (pH 7.4): 6260.60
Polar Surface Area: 47 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 320.1±7.0 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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-014  (Modified Grain method)
    Subcooled liquid VP: 3.05E-011 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):  0.1088
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.395E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -10.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3714
   Biowin2 (Non-Linear Model)     :   0.0188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7537  (months      )
   Biowin4 (Primary Survey Model) :   3.1959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2019
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9012
 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):  4.07E-009 Pa (3.05E-011 mm Hg)
  Log Koa (Koawin est  ): 15.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  738 
       Octanol/air (Koa) model:  2.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5513 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.1113 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.699 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.463 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.972E+005
      Log Koc:  5.999 

 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 = 3.271 (BCF = 1864)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.774E+009  hours   (1.156E+008 days)
    Half-Life from Model Lake : 3.026E+010  hours   (1.261E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0371          4.48         1000       
   Water     6.52            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  28.1            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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