ChemSpider 2D Image | MFCD04214360 | C26H26N2O2

MFCD04214360

  • Molecular FormulaC26H26N2O2
  • Average mass398.497 Da
  • Monoisotopic mass398.199432 Da
  • ChemSpider ID1404642

More details:

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

Benzamide, 2-[([1,1'-biphenyl]-4-ylcarbonyl)amino]-N-cyclohexyl- [ACD/Index Name]
MFCD04214360
N-[2-(Cyclohexylcarbamoyl)phenyl]-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-[2-(Cyclohexylcarbamoyl)phenyl]-4-biphenylcarboxamide [ACD/IUPAC Name]
N-[2-(Cyclohexylcarbamoyl)phényl]-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
N-[2-[(CYCLOHEXYLAMINO)CARBONYL]PHENYL][1,1'-BIPHENYL]-4-CARBOXAMIDE
694497-84-2 [RN]
AC1LX1JO
AGN-PC-0K95VD
AKOS000381497
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42096998 [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: 555.3±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 163.1±28.3 °C
    Index of Refraction: 1.639
    Molar Refractivity: 118.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9276.22
    ACD/KOC (pH 5.5): 24067.67
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9276.18
    ACD/KOC (pH 7.4): 24067.56
    Polar Surface Area: 58 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 56.3±5.0 dyne/cm
    Molar Volume: 329.9±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-015  (Modified Grain method)
    Subcooled liquid VP: 2.02E-012 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):  0.007758
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -11.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1062
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2321  (months      )
   Biowin4 (Primary Survey Model) :   3.6885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0023
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8827
 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):  2.69E-010 Pa (2.02E-012 mm Hg)
  Log Koa (Koawin est  ): 17.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+004 
       Octanol/air (Koa) model:  8.93E+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 =  42.3929 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.028 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    :  2.77E+004
      Log Koc:  4.442 

 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 = 4.354 (BCF = 2.26e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.79E+009  hours   (1.996E+008 days)
    Half-Life from Model Lake : 5.226E+010  hours   (2.177E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0426          6.06         1000       
   Water     1.78            1.44e+003    1000       
   Soil      35.8            2.88e+003    1000       
   Sediment  62.4            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

    Click to predict properties on the Chemicalize site


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