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Search term: MF = 'C_{20}H_{14}N_{2}O'
ChemSpider 2D Image | N-(2-Cyanophenyl)-4-biphenylcarboxamide | C20H14N2O

N-(2-Cyanophenyl)-4-biphenylcarboxamide

  • Molecular FormulaC20H14N2O
  • Average mass298.338 Da
  • Monoisotopic mass298.110626 Da
  • ChemSpider ID617342

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-(2-cyanophenyl)- [ACD/Index Name]
N-(2-Cyanophenyl)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-(2-Cyanophényl)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
N-(2-cyanophenyl)biphenyl-4-carboxamide
N-(2-Cyanphenyl)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
Biphenyl-4-carboxylic acid (2-cyano-phenyl)-amide
MFCD00300785
N-(2-cyanophenyl)(4-phenylphenyl)carboxamide
N-(2-cyanophenyl)[1,1'-biphenyl]-4-carboxamide
N-(2-cyanophenyl)-4-phenylbenzamide

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

BIM-0004747.P001 [DBID]
CBMicro_004678 [DBID]
ZINC00095750 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 437.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.4±26.8 °C
    Index of Refraction: 1.664
    Molar Refractivity: 89.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 660.66
    ACD/KOC (pH 5.5): 3631.98
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 660.65
    ACD/KOC (pH 7.4): 3631.92
    Polar Surface Area: 53 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 60.6±5.0 dyne/cm
    Molar Volume: 240.3±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-011  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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):  2.628
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -10.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2508
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1297
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7542
 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):  9.25E-007 Pa (6.94E-009 mm Hg)
  Log Koa (Koawin est  ): 14.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24 
       Octanol/air (Koa) model:  66.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6676 E-12 cm3/molecule-sec
      Half-Life =     1.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8305
      Log Koc:  3.919 

 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 = 2.378 (BCF = 239)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+009  hours   (4.651E+007 days)
    Half-Life from Model Lake : 1.218E+010  hours   (5.074E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00123         29.6         1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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