ChemSpider 2D Image | 4-Methoxy-N-(3-{[(4-methoxybenzoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)benzamide | C26H34N2O4

4-Methoxy-N-(3-{[(4-methoxybenzoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)benzamide

  • Molecular FormulaC26H34N2O4
  • Average mass438.559 Da
  • Monoisotopic mass438.251862 Da
  • ChemSpider ID2205821

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

4-Methoxy-N-(3-{[(4-methoxybenzoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-(3-{[(4-methoxybenzoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)benzamide [ACD/IUPAC Name]
4-Méthoxy-N-(3-{[(4-méthoxybenzoyl)amino]méthyl}-3,5,5-triméthylcyclohexyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-N-[3-[[(4-methoxybenzoyl)amino]methyl]-3,5,5-trimethylcyclohexyl]- [ACD/Index Name]
(4-methoxyphenyl)-N-(5-{[(4-methoxyphenyl)carbonylamino]methyl}-3,3,5-trimethylcyclohexyl)carboxamide
4-methoxy-N-[[(1R,5R)-5-[(4-methoxybenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
4-methoxy-N-[[5-[(4-methoxybenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
4-methoxy-N-[3-({[(4-methoxyphenyl)carbonyl]amino}methyl)-3,5,5-trimethylcyclohexyl]benzamide
547758-12-3 [RN]
AC1MG9DU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13027184 [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: 630.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.3±27.3 °C
    Index of Refraction: 1.572
    Molar Refractivity: 125.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3065.64
    ACD/KOC (pH 5.5): 10895.49
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3065.64
    ACD/KOC (pH 7.4): 10895.49
    Polar Surface Area: 77 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 380.9±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-014  (Modified Grain method)
    Subcooled liquid VP: 8.45E-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):  0.02165
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.838E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5811  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3752
   Biowin6 (MITI Non-Linear Model):   0.0546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0680
 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):  1.13E-009 Pa (8.45E-012 mm Hg)
  Log Koa (Koawin est  ): 18.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+003 
       Octanol/air (Koa) model:  3.34E+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 =  73.3497 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 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    :  1.082E+004
      Log Koc:  4.034 

 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 = 3.727 (BCF = 5331)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+011  hours   (5.058E+009 days)
    Half-Life from Model Lake : 1.324E+012  hours   (5.518E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.00205         3.5          1000       
   Water     1.6             4.32e+003    1000       
   Soil      63.8            8.64e+003    1000       
   Sediment  34.6            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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