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Search term: MF = 'C_{27}H_{22}N_{2}O_{2}'
ChemSpider 2D Image | N-[2-(Benzylcarbamoyl)phenyl]-4-biphenylcarboxamide | C27H22N2O2

N-[2-(Benzylcarbamoyl)phenyl]-4-biphenylcarboxamide

  • Molecular FormulaC27H22N2O2
  • Average mass406.476 Da
  • Monoisotopic mass406.168121 Da
  • ChemSpider ID1641299

More details:

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

Benzamide, 2-[([1,1'-biphenyl]-4-ylcarbonyl)amino]-N-(phenylmethyl)- [ACD/Index Name]
N-[2-(Benzylcarbamoyl)phenyl]-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-[2-(Benzylcarbamoyl)phenyl]-4-biphenylcarboxamide [ACD/IUPAC Name]
N-[2-(Benzylcarbamoyl)phényl]-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
694504-82-0 [RN]
Biphenyl-4-carboxylic acid (2-benzylcarbamoyl-phenyl)-amide
N-[2-(benzylcarbamoyl)phenyl]biphenyl-4-carboxamide
N-{2-[(benzylamino)carbonyl]phenyl}-4-biphenylcarboxamide
N-benzyl-2-[(4-phenylbenzoyl)amino]benzamide

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

ZINC02842827 [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: 580.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 174.4±30.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 123.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10606.54
    ACD/KOC (pH 5.5): 26490.78
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10606.49
    ACD/KOC (pH 7.4): 26490.66
    Polar Surface Area: 58 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 334.6±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-016  (Modified Grain method)
    Subcooled liquid VP: 5.6E-013 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):  0.02089
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2305
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2365  (months      )
   Biowin4 (Primary Survey Model) :   3.6819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1517
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5884
 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):  7.47E-011 Pa (5.6E-013 mm Hg)
  Log Koa (Koawin est  ): 18.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E+004 
       Octanol/air (Koa) model:  5.56E+005 
   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 =  31.9685 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.547E+005
      Log Koc:  5.406 

 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 = 3.922 (BCF = 8349)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.093E+011  hours   (4.554E+009 days)
    Half-Life from Model Lake : 1.192E+012  hours   (4.968E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.039           8.03         1000       
   Water     2.67            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  52.6            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

    Click to predict properties on the Chemicalize site


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