ChemSpider 2D Image | 4-Hexyl-N-{3-methyl-1-oxo-1-[(2-phenylethyl)amino]-2-butanyl}cyclohexanecarboxamide | C26H42N2O2

4-Hexyl-N-{3-methyl-1-oxo-1-[(2-phenylethyl)amino]-2-butanyl}cyclohexanecarboxamide

  • Molecular FormulaC26H42N2O2
  • Average mass414.624 Da
  • Monoisotopic mass414.324615 Da
  • ChemSpider ID17530544

More details:

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

4-Hexyl-N-{3-methyl-1-oxo-1-[(2-phenylethyl)amino]-2-butanyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
4-Hexyl-N-{3-methyl-1-oxo-1-[(2-phenylethyl)amino]-2-butanyl}cyclohexanecarboxamide [ACD/IUPAC Name]
4-Hexyl-N-{3-méthyl-1-oxo-1-[(2-phényléthyl)amino]-2-butanyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 4-hexyl-N-[2-methyl-1-[[(2-phenylethyl)amino]carbonyl]propyl]- [ACD/Index Name]
4-hexyl-N-{3-methyl-1-oxo-1-[(2-phenylethyl)amino]butan-2-yl}cyclohexanecarboxamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 623.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 168.9±28.6 °C
Index of Refraction: 1.508
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 72915.87
ACD/KOC (pH 5.5): 105290.32
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 72915.87
ACD/KOC (pH 7.4): 105290.32
Polar Surface Area: 58 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 416.5±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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-013  (Modified Grain method)
    Subcooled liquid VP: 7.9E-011 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):  0.001972
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.087E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  -7.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2616
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0174
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8138
 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):  1.05E-008 Pa (7.9E-011 mm Hg)
  Log Koa (Koawin est  ): 14.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  285 
       Octanol/air (Koa) model:  128 
   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 =  61.5087 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.087 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    :  2.926E+006
      Log Koc:  6.466 

 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 = 3.114 (BCF = 1300)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+006  hours   (7.69E+004 days)
    Half-Life from Model Lake : 2.013E+007  hours   (8.389E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.0509          4.17         1000       
   Water     2.02            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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