ChemSpider 2D Image | N-[4-(2-Methyl-2-butanyl)cyclohexyl]-N'-(2-phenylethyl)ethanediamide | C21H32N2O2

N-[4-(2-Methyl-2-butanyl)cyclohexyl]-N'-(2-phenylethyl)ethanediamide

  • Molecular FormulaC21H32N2O2
  • Average mass344.491 Da
  • Monoisotopic mass344.246368 Da
  • ChemSpider ID2200116

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

Ethanediamide, N1-[4-(1,1-dimethylpropyl)cyclohexyl]-N2-(2-phenylethyl)- [ACD/Index Name]
N-[4-(2-Methyl-2-butanyl)cyclohexyl]-N'-(2-phenylethyl)ethandiamid [German] [ACD/IUPAC Name]
N-[4-(2-Methyl-2-butanyl)cyclohexyl]-N'-(2-phenylethyl)ethanediamide [ACD/IUPAC Name]
N-[4-(2-Méthyl-2-butanyl)cyclohexyl]-N'-(2-phényléthyl)éthanediamide [French] [ACD/IUPAC Name]
591211-94-8 [RN]
N-[4-(1,1-dimethylpropyl)cyclohexyl]-N'-(2-phenylethyl)ethanediamide
N-[4-(1,1-Dimethyl-propyl)-cyclohexyl]-N'-phenethyl-oxalamide
N-[4-(2-methylbutan-2-yl)cyclohexyl]-N'-(2-phenylethyl)ethanediamide
N'-[4-(2-methylbutan-2-yl)cyclohexyl]-N-(2-phenylethyl)oxamide
N-[4-(2-METHYLBUTAN-2-YL)CYCLOHEXYL]-N`-(2-PHENYLETHYL)ETHANEDIAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04702347 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.533
    Molar Refractivity: 101.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1596.29
    ACD/KOC (pH 5.5): 6829.45
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1596.25
    ACD/KOC (pH 7.4): 6829.28
    Polar Surface Area: 58 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 42.1±5.0 dyne/cm
    Molar Volume: 327.4±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.2314
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.468E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -8.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0027
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0645  (months      )
   Biowin4 (Primary Survey Model) :   3.5445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1974
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6025
 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):  2.89E-007 Pa (2.17E-009 mm Hg)
  Log Koa (Koawin est  ): 13.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6506 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4123
      Log Koc:  3.615 

 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 = 3.322 (BCF = 2099)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+007  hours   (7.339E+005 days)
    Half-Life from Model Lake : 1.921E+008  hours   (8.006E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0495          5.75         1000       
   Water     6.27            1.44e+003    1000       
   Soil      63.1            2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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