ChemSpider 2D Image | N,N'-(cyclohexane-1,3-diyldimethanediyl)bis(4-tert-butylbenzamide) | C30H42N2O2

N,N'-(cyclohexane-1,3-diyldimethanediyl)bis(4-tert-butylbenzamide)

  • Molecular FormulaC30H42N2O2
  • Average mass462.667 Da
  • Monoisotopic mass462.324615 Da
  • ChemSpider ID2932783

More details:

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

Benzamide, N,N'-[1,3-cyclohexanediylbis(methylene)]bis[4-(1,1-dimethylethyl)- [ACD/Index Name]
N,N'-(1,3-Cyclohexandiyldimethylen)bis[4-(2-methyl-2-propanyl)benzamid] [German] [ACD/IUPAC Name]
N,N'-(1,3-Cyclohexanediyldiméthylène)bis[4-(2-méthyl-2-propanyl)benzamide] [French] [ACD/IUPAC Name]
N,N'-(cyclohexane-1,3-diyldimethanediyl)bis(4-tert-butylbenzamide)
N,N'-[1,3-Cyclohexanediylbis(methylene)]bis[4-(2-methyl-2-propanyl)benzamide] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-{[3-({[4-(tert-butyl)phenyl]carbonylamino}methyl)cyclohexyl]methyl}carboxamide
4-tert-butyl-N-[(3-{[(4-tert-butylphenyl)formamido]methyl}cyclohexyl)methyl]benzamide
4-tert-butyl-N-[[3-[[(4-tert-butylbenzoyl)amino]methyl]cyclohexyl]methyl]benzamide
MFCD01025389
N,N'-[cyclohexane-1,3-diyldi(methylene)]bis(4-tert-butylbenzamide)

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 633.8±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 155.8±29.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 140.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.89
    ACD/LogD (pH 5.5): 6.75
    ACD/BCF (pH 5.5): 79952.50
    ACD/KOC (pH 5.5): 112467.57
    ACD/LogD (pH 7.4): 6.75
    ACD/BCF (pH 7.4): 79952.50
    ACD/KOC (pH 7.4): 112467.57
    Polar Surface Area: 58 Å2
    Polarizability: 55.6±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 451.4±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) =  8.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-015  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  5.913e-005
       log Kow used: 8.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.963E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.57  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5797
   Biowin2 (Non-Linear Model)     :   0.1645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6440  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0050
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5582
 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):  4.6E-010 Pa (3.45E-012 mm Hg)
  Log Koa (Koawin est  ): 17.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E+003 
       Octanol/air (Koa) model:  2.05E+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 =  42.1283 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.047 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    :  2.79E+006
      Log Koc:  6.446 

 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 = 2.655 (BCF = 452.1)
       log Kow used: 8.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+008  hours   (4.814E+006 days)
    Half-Life from Model Lake :  1.26E+009  hours   (5.252E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0189          6.09         1000       
   Water     0.711           4.32e+003    1000       
   Soil      42.6            8.64e+003    1000       
   Sediment  56.6            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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