ChemSpider 2D Image | N-[4-(2-Methyl-2-butanyl)cyclohexyl]-N'-[4-(2-methyl-2-propanyl)phenyl]ethanediamide | C23H36N2O2

N-[4-(2-Methyl-2-butanyl)cyclohexyl]-N'-[4-(2-methyl-2-propanyl)phenyl]ethanediamide

  • Molecular FormulaC23H36N2O2
  • Average mass372.544 Da
  • Monoisotopic mass372.277679 Da
  • ChemSpider ID3445183

More details:

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

Ethanediamide, N1-[4-(1,1-dimethylethyl)phenyl]-N2-[4-(1,1-dimethylpropyl)cyclohexyl]- [ACD/Index Name]
N-[4-(2-Methyl-2-butanyl)cyclohexyl]-N'-[4-(2-methyl-2-propanyl)phenyl]ethandiamid [German] [ACD/IUPAC Name]
N-[4-(2-Methyl-2-butanyl)cyclohexyl]-N'-[4-(2-methyl-2-propanyl)phenyl]ethanediamide [ACD/IUPAC Name]
N-[4-(2-Méthyl-2-butanyl)cyclohexyl]-N'-[4-(2-méthyl-2-propanyl)phényl]éthanediamide [French] [ACD/IUPAC Name]
381241-94-7 [RN]
N-(4-tert-Butyl-phenyl)-N'-[4-(1,1-dimethyl-propyl)-cyclohexyl]-oxalamide
N-(4-tert-butylphenyl)-N'-[4-(2-methylbutan-2-yl)cyclohexyl]ethanediamide
N'-(4-tert-butylphenyl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]oxamide
N`-(4-TERT-BUTYLPHENYL)-N-[4-(2-METHYLBUTAN-2-YL)CYCLOHEXYL]ETHANEDIAMIDE
N1-(4-tert-butylphenyl)-N2-(4-tert-pentylcyclohexyl)ethanediamide

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

ZINC04702966 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.529
    Molar Refractivity: 110.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.46
    ACD/LogD (pH 5.5): 5.98
    ACD/BCF (pH 5.5): 20661.97
    ACD/KOC (pH 5.5): 42695.78
    ACD/LogD (pH 7.4): 5.98
    ACD/BCF (pH 7.4): 20658.88
    ACD/KOC (pH 7.4): 42689.40
    Polar Surface Area: 58 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 40.8±5.0 dyne/cm
    Molar Volume: 359.7±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-009 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):  0.008084
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.299E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -7.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6226
   Biowin2 (Non-Linear Model)     :   0.4145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8432  (months      )
   Biowin4 (Primary Survey Model) :   3.4142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1808
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2024
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 14.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  86.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1236 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1924
      Log Koc:  3.284 

 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 = 4.482 (BCF = 3.034e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+006  hours   (1.262E+005 days)
    Half-Life from Model Lake : 3.305E+007  hours   (1.377E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0274          3.2          1000       
   Water     1.68            1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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