ChemSpider 2D Image | N,N'-2,2'-Biphenyldiylbis(4-methylbenzamide) | C28H24N2O2

N,N'-2,2'-Biphenyldiylbis(4-methylbenzamide)

  • Molecular FormulaC28H24N2O2
  • Average mass420.502 Da
  • Monoisotopic mass420.183777 Da
  • ChemSpider ID1375609

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

4-methyl-N-{2'-[(4-methylbenzoyl)amino][1,1'-biphenyl]-2-yl}benzamide
Benzamide, N,N'-[1,1'-biphenyl]-2,2'-diylbis[4-methyl- [ACD/Index Name]
N,N'-2,2'-Biphenyldiylbis(4-methylbenzamid) [German] [ACD/IUPAC Name]
N,N'-2,2'-Biphenyldiylbis(4-methylbenzamide) [ACD/IUPAC Name]
N,N'-2,2'-Biphényldiylbis(4-méthylbenzamide) [French] [ACD/IUPAC Name]
(4-methylphenyl)-N-(2-{2-[(4-methylphenyl)carbonylamino]phenyl}phenyl)carboxamide
282522-81-0 [RN]
4-methyl-N-[2-[2-[(4-methylbenzoyl)amino]phenyl]phenyl]benzamide
MFCD00987953
N,N'-biphenyl-2,2'-diylbis(4-methylbenzamide)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0078383 [DBID]
ZINC02074717 [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: 508.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 132.4±30.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 129.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 5.57
    ACD/BCF (pH 5.5): 10145.06
    ACD/KOC (pH 5.5): 25660.58
    ACD/LogD (pH 7.4): 5.57
    ACD/BCF (pH 7.4): 10145.04
    ACD/KOC (pH 7.4): 25660.52
    Polar Surface Area: 58 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 345.0±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-016  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  0.09334
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.031e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -11.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0770
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0118  (months      )
   Biowin4 (Primary Survey Model) :   3.5148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0712
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5701
 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):  3.67E-011 Pa (2.75E-013 mm Hg)
  Log Koa (Koawin est  ): 16.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E+004 
       Octanol/air (Koa) model:  2.02E+004 
   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 =  27.2931 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.703 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    :  4.923E+005
      Log Koc:  5.692 

 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 = 3.257 (BCF = 1806)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.921E+010  hours   (1.217E+009 days)
    Half-Life from Model Lake : 3.187E+011  hours   (1.328E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.0991          9.41         1000       
   Water     6.98            1.44e+003    1000       
   Soil      64.1            2.88e+003    1000       
   Sediment  28.8            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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