ChemSpider 2D Image | 2-[(Cyclohexylcarbonyl)(methyl)amino]-N-(2-phenylethyl)benzamide | C23H28N2O2

2-[(Cyclohexylcarbonyl)(methyl)amino]-N-(2-phenylethyl)benzamide

  • Molecular FormulaC23H28N2O2
  • Average mass364.481 Da
  • Monoisotopic mass364.215088 Da
  • ChemSpider ID2259991

More details:

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

2-[(Cyclohexylcarbonyl)(methyl)amino]-N-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
2-[(Cyclohexylcarbonyl)(methyl)amino]-N-(2-phenylethyl)benzamide [ACD/IUPAC Name]
2-[(Cyclohexylcarbonyl)(méthyl)amino]-N-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[(cyclohexylcarbonyl)methylamino]-N-(2-phenylethyl)- [ACD/Index Name]
2-(Cyclohexanecarbonyl-methyl-amino)-N-phenethyl-benzamide
2-(N-METHYLCYCLOHEXANEAMIDO)-N-(2-PHENYLETHYL)BENZAMIDE
2-[(cyclohexylcarbonyl)(methyl)amino]-N-phenethylbenzamide
2-[cyclohexanecarbonyl(methyl)amino]-N-(2-phenylethyl)benzamide
819825-94-0 [RN]
cyclohexyl-N-methyl-N-{2-[N-(2-phenylethyl)carbamoyl]phenyl}carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 575.9±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 302.1±28.2 °C
    Index of Refraction: 1.593
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 561.64
    ACD/KOC (pH 5.5): 3233.45
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 561.64
    ACD/KOC (pH 7.4): 3233.45
    Polar Surface Area: 49 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 321.1±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.1744
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4777 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-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -8.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1771
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2324  (months      )
   Biowin4 (Primary Survey Model) :   3.6691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0602
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6763
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  29 
   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 =  43.4817 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.952 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    :  3.861E+004
      Log Koc:  4.587 

 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 = 3.324 (BCF = 2107)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.176E+007  hours   (1.323E+006 days)
    Half-Life from Model Lake : 3.464E+008  hours   (1.443E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.0531          5.9          1000       
   Water     6.26            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 3e+003 hr

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