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ChemSpider 2D Image | N-(3-{[(2,4-Dimethoxybenzoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)-2,4-dimethoxybenzamide | C28H38N2O6

N-(3-{[(2,4-Dimethoxybenzoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)-2,4-dimethoxybenzamide

  • Molecular FormulaC28H38N2O6
  • Average mass498.611 Da
  • Monoisotopic mass498.272980 Da
  • ChemSpider ID2205532

More details:






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

Benzamide, N-[3-[[(2,4-dimethoxybenzoyl)amino]methyl]-3,5,5-trimethylcyclohexyl]-2,4-dimethoxy- [ACD/Index Name]
N-(3-{[(2,4-Dimethoxybenzoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)-2,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(3-{[(2,4-Dimethoxybenzoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)-2,4-dimethoxybenzamide [ACD/IUPAC Name]
N-(3-{[(2,4-Diméthoxybenzoyl)amino]méthyl}-3,5,5-triméthylcyclohexyl)-2,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
(2,4-dimethoxyphenyl)-N-(5-{[(2,4-dimethoxyphenyl)carbonylamino]methyl}-3,3,5-trimethylcyclohexyl)carboxamide
C28H38N2O6
MFCD03399886
N-[[5-[(2,4-dimethoxybenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethoxybenzamide
N-[3-({[(2,4-dimethoxyphenyl)carbonyl]amino}methyl)-3,5,5-trimethylcyclohexyl]-2,4-dimethoxybenzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 649.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.5±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1071.14
ACD/KOC (pH 5.5): 5132.90
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1071.14
ACD/KOC (pH 7.4): 5132.91
Polar Surface Area: 95 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 424.1±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-016  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  0.006545
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.240E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -14.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0902
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3321  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5714
   Biowin6 (MITI Non-Linear Model):   0.1051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6803
 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):  6.27E-011 Pa (4.7E-013 mm Hg)
  Log Koa (Koawin est  ): 20.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E+004 
       Octanol/air (Koa) model:  1.39E+008 
   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 = 235.8031 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 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    :  1.104E+005
      Log Koc:  5.043 

 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 = 3.851 (BCF = 7102)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.714E+013  hours   (1.548E+012 days)
    Half-Life from Model Lake : 4.052E+014  hours   (1.688E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.000156        1.09         1000       
   Water     1.32            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  36.9            3.89e+004    0          
     Persistence Time: 1.25e+004 hr




                    

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