ChemSpider 2D Image | N-{2-[(2-Methoxyphenyl)carbamoyl]phenyl}-2-biphenylcarboxamide | C27H22N2O3

N-{2-[(2-Methoxyphenyl)carbamoyl]phenyl}-2-biphenylcarboxamide

  • Molecular FormulaC27H22N2O3
  • Average mass422.475 Da
  • Monoisotopic mass422.163055 Da
  • ChemSpider ID4101287

More details:

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

Benzamide, 2-[([1,1'-biphenyl]-2-ylcarbonyl)amino]-N-(2-methoxyphenyl)- [ACD/Index Name]
N-{2-[(2-Methoxyphenyl)carbamoyl]phenyl}-2-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-{2-[(2-Methoxyphenyl)carbamoyl]phenyl}-2-biphenylcarboxamide [ACD/IUPAC Name]
N-{2-[(2-Méthoxyphényl)carbamoyl]phényl}-2-biphénylcarboxamide [French] [ACD/IUPAC Name]
MFCD05855357
N-(2-{[(2-methoxyphenyl)amino]carbonyl}phenyl)biphenyl-2-carboxamide
N-(2-methoxyphenyl){2-[(2-phenylphenyl)carbonylamino]phenyl}carboxamide
N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]-2-phenylbenzamide
N-{2-[(2-methoxyphenyl)carbamoyl]phenyl}-2-phenylbenzamide
N-{2-[(2-methoxyphenyl)carbamoyl]phenyl}biphenyl-2-carboxamide

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

A3610/0153021 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 511.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.1±28.7 °C
    Index of Refraction: 1.677
    Molar Refractivity: 126.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4894.58
    ACD/KOC (pH 5.5): 15229.69
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4894.53
    ACD/KOC (pH 7.4): 15229.52
    Polar Surface Area: 67 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 336.5±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-016  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.03607
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.267E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -13.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2267
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1210  (months      )
   Biowin4 (Primary Survey Model) :   3.7311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0438
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6054
 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):  3.56E-011 Pa (2.67E-013 mm Hg)
  Log Koa (Koawin est  ): 18.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+004 
       Octanol/air (Koa) model:  1.23E+006 
   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 =  29.8728 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.297 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    :  1.364E+005
      Log Koc:  5.135 

 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 = 3.618 (BCF = 4149)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.047E+011  hours   (2.52E+010 days)
    Half-Life from Model Lake : 6.597E+012  hours   (2.749E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0293          8.59         1000       
   Water     3.9             1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  41              1.3e+004     0          
     Persistence Time: 4.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement