ChemSpider 2D Image | 2'-Cyano-N-[3-(trifluoromethyl)phenyl]-2-biphenylcarboxamide | C21H13F3N2O

2'-Cyano-N-[3-(trifluoromethyl)phenyl]-2-biphenylcarboxamide

  • Molecular FormulaC21H13F3N2O
  • Average mass366.336 Da
  • Monoisotopic mass366.097992 Da
  • ChemSpider ID11151696

More details:

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

[1,1'-Biphenyl]-2-carboxamide, 2'-cyano-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2'-Cyan-N-[3-(trifluormethyl)phenyl]-2-biphenylcarboxamid [German] [ACD/IUPAC Name]
2'-Cyano-N-[3-(trifluoromethyl)phenyl]-2-biphenylcarboxamide [ACD/IUPAC Name]
2'-Cyano-N-[3-(trifluorométhyl)phényl]-2-biphénylcarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 451.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.8±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7832.07
ACD/KOC (pH 5.5): 21321.97
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7832.03
ACD/KOC (pH 7.4): 21321.86
Polar Surface Area: 53 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 271.4±5.0 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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-011  (Modified Grain method)
    Subcooled liquid VP: 5.68E-009 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):  0.1514
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -9.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5699
   Biowin2 (Non-Linear Model)     :   0.3711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7400  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0287
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8770
 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):  7.57E-007 Pa (5.68E-009 mm Hg)
  Log Koa (Koawin est  ): 14.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96 
       Octanol/air (Koa) model:  71.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7522 E-12 cm3/molecule-sec
      Half-Life =     2.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.05E+004
      Log Koc:  4.782 

 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 = 3.130 (BCF = 1349)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+008  hours   (5.925E+006 days)
    Half-Life from Model Lake : 1.551E+009  hours   (6.464E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00258         54           1000       
   Water     2.97            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  13.5            3.89e+004    0          
     Persistence Time: 9.33e+003 hr

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