ChemSpider 2D Image | N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-methylbenzamide) | C30H28N2O2

N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-methylbenzamide)

  • Molecular FormulaC30H28N2O2
  • Average mass448.556 Da
  • Monoisotopic mass448.215088 Da
  • ChemSpider ID1366103

More details:

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

Benzamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[2-methyl- [ACD/Index Name]
N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-methylbenzamid) [German] [ACD/IUPAC Name]
N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-methylbenzamide) [ACD/IUPAC Name]
N,N'-(3,3'-Diméthyl-4,4'-biphényldiyl)bis(2-méthylbenzamide) [French] [ACD/IUPAC Name]
2-methyl-N-[2-methyl-4-[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]phenyl]benzamide
349565-51-1 [RN]
AC1LW6SD
AGN-PC-0K8KJS
MolPort-001-020-205
N-(2-methyl-4-{3-methyl-4-[(2-methylphenyl)carbonylamino]phenyl}phenyl)(2-methylphenyl)carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0611/0028297 [DBID]
AE-848/05790006 [DBID]
BAS 00451511 [DBID]
ZINC02054194 [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: 507.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 116.4±30.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 139.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.23
    ACD/LogD (pH 5.5): 6.43
    ACD/BCF (pH 5.5): 45472.19
    ACD/KOC (pH 5.5): 75092.58
    ACD/LogD (pH 7.4): 6.43
    ACD/BCF (pH 7.4): 45472.09
    ACD/KOC (pH 7.4): 75092.41
    Polar Surface Area: 58 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 377.6±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-017  (Modified Grain method)
    Subcooled liquid VP: 6.56E-014 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):  0.007229
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7751e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.111E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -11.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1730
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8001  (months      )
   Biowin4 (Primary Survey Model) :   3.3373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0882
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1228
 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):  8.75E-012 Pa (6.56E-014 mm Hg)
  Log Koa (Koawin est  ): 17.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E+005 
       Octanol/air (Koa) model:  2.04E+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 =  31.5720 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.065 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    :  1.346E+006
      Log Koc:  6.129 

 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 = 4.100 (BCF = 1.258e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.48E+010  hours   (1.033E+009 days)
    Half-Life from Model Lake : 2.705E+011  hours   (1.127E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.0594          8.13         1000       
   Water     2.27            1.44e+003    1000       
   Soil      38.3            2.88e+003    1000       
   Sediment  59.4            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

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