ChemSpider 2D Image | N-[2,2-Bis(4-methylphenyl)ethyl]-N-[(4-{[(diaminomethylene)amino]methyl}cyclohexyl)methyl]benzamide | C32H40N4O

N-[2,2-Bis(4-methylphenyl)ethyl]-N-[(4-{[(diaminomethylene)amino]methyl}cyclohexyl)methyl]benzamide

  • Molecular FormulaC32H40N4O
  • Average mass496.686 Da
  • Monoisotopic mass496.320221 Da
  • ChemSpider ID8067698

More details:

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

Benzamide, N-[2,2-bis(4-methylphenyl)ethyl]-N-[[4-[[(diaminomethylene)amino]methyl]cyclohexyl]methyl]- [ACD/Index Name]
N-[2,2-Bis(4-methylphenyl)ethyl]-N-[(4-{[(diaminomethylen)amino]methyl}cyclohexyl)methyl]benzamid [German] [ACD/IUPAC Name]
N-[2,2-Bis(4-methylphenyl)ethyl]-N-[(4-{[(diaminomethylene)amino]methyl}cyclohexyl)methyl]benzamide [ACD/IUPAC Name]
N-[2,2-Bis(4-méthylphényl)éthyl]-N-[(4-{[(diaminométhylène)amino]méthyl}cyclohexyl)méthyl]benzamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 702.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 378.9±35.7 °C
Index of Refraction: 1.607
Molar Refractivity: 151.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 135.17
ACD/KOC (pH 5.5): 315.12
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 135.19
ACD/KOC (pH 7.4): 315.15
Polar Surface Area: 85 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 437.6±7.0 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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-015  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  0.002552
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058355 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.182E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -16.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0133
   Biowin2 (Non-Linear Model)     :   0.8982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8448  (months      )
   Biowin4 (Primary Survey Model) :   3.1358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2069
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9023
 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):  7.33E-010 Pa (5.5E-012 mm Hg)
  Log Koa (Koawin est  ): 23.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+003 
       Octanol/air (Koa) model:  6.01E+010 
   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 =  97.1281 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.321 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    :  2.731E+008
      Log Koc:  8.436 

 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 = 4.231 (BCF = 1.703e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.199E+015  hours   (2.166E+014 days)
    Half-Life from Model Lake : 5.671E+016  hours   (2.363E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       1.92e-007       2.64         1000       
   Water     1.7             1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  52.6            1.3e+004     0          
     Persistence Time: 5.75e+003 hr

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