ChemSpider 2D Image | 2,2-Diphenyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide | C26H34N2O

2,2-Diphenyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID3735252

More details:

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

2,2-Diphenyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamid [German] [ACD/IUPAC Name]
2,2-Diphenyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide [ACD/IUPAC Name]
2,2-Diphényl-N-{[1-(1-pipéridinyl)cyclohexyl]méthyl}acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, α-phenyl-N-[[1-(1-piperidinyl)cyclohexyl]methyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±28.2 °C
Index of Refraction: 1.572
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 8.93
ACD/KOC (pH 5.5): 23.48
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 155.30
ACD/KOC (pH 7.4): 408.30
Polar Surface Area: 32 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 360.6±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.07232
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0349 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.811E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -11.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6934
   Biowin2 (Non-Linear Model)     :   0.5946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7841  (months      )
   Biowin4 (Primary Survey Model) :   2.9895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0213
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9143
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 16.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  9.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5895 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 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    :  1.632E+006
      Log Koc:  6.213 

 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 = 3.524 (BCF = 3344)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.844E+009  hours   (2.435E+008 days)
    Half-Life from Model Lake : 6.375E+010  hours   (2.656E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.000398        2.15         1000       
   Water     4.11            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  34.5            1.3e+004     0          
     Persistence Time: 4.25e+003 hr

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