ChemSpider 2D Image | N,N'-(Methylenedi-4,1-phenylene)bis(2-methylbenzamide) | C29H26N2O2

N,N'-(Methylenedi-4,1-phenylene)bis(2-methylbenzamide)

  • Molecular FormulaC29H26N2O2
  • Average mass434.529 Da
  • Monoisotopic mass434.199432 Da
  • ChemSpider ID1723078

More details:

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

Benzamide, N,N'-(methylenedi-4,1-phenylene)bis[2-methyl- [ACD/Index Name]
N,N'-(Methylendi-4,1-phenylen)bis(2-methylbenzamid) [German] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)bis(2-methylbenzamide) [ACD/IUPAC Name]
N,N'-(Méthylènedi-4,1-phénylène)bis(2-méthylbenzamide) [French] [ACD/IUPAC Name]
(2-methylphenyl)-N-[4-({4-[(2-methylphenyl)carbonylamino]phenyl}methyl)phenyl]carboxamide
2-METHYL-N-(4-{[4-(2-METHYLBENZAMIDO)PHENYL]METHYL}PHENYL)BENZAMIDE
2-methyl-N-(4-{4-[(2-methylbenzoyl)amino]benzyl}phenyl)benzamide
2-methyl-N-[4-[[4-[(2-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
313373-41-0 [RN]
AC1M4BLQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1071/0050239 [DBID]
AK-968/05697021 [DBID]
ZINC03105994 [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: 513.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 126.9±30.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 134.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 6921.08
    ACD/KOC (pH 5.5): 19515.86
    ACD/LogD (pH 7.4): 5.36
    ACD/BCF (pH 7.4): 6921.07
    ACD/KOC (pH 7.4): 19515.81
    Polar Surface Area: 58 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 359.1±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-016  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  0.005002
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5097e-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 :   4.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.018E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -11.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1250
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9059  (months      )
   Biowin4 (Primary Survey Model) :   3.4261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1686
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6919
 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):  4.27E-011 Pa (3.2E-013 mm Hg)
  Log Koa (Koawin est  ): 18.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E+004 
       Octanol/air (Koa) model:  4.18E+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 =  40.7410 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.150 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    :  8.895E+005
      Log Koc:  5.949 

 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 = 4.323 (BCF = 2.106e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+010  hours   (1.068E+009 days)
    Half-Life from Model Lake : 2.797E+011  hours   (1.165E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.0449          6.3          1000       
   Water     1.83            1.44e+003    1000       
   Soil      35.9            2.88e+003    1000       
   Sediment  62.2            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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