ChemSpider 2D Image | 4-[(4-Benzyl-1-piperidinyl)methyl]-N-cyclohexylbenzamide | C26H34N2O

4-[(4-Benzyl-1-piperidinyl)methyl]-N-cyclohexylbenzamide

  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID2155361

More details:

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

4-[(4-Benzyl-1-piperidinyl)methyl]-N-cyclohexylbenzamid [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-N-cyclohexylbenzamide [ACD/IUPAC Name]
4-[(4-Benzyl-1-pipéridinyl)méthyl]-N-cyclohexylbenzamide [French] [ACD/IUPAC Name]
Benzamide, N-cyclohexyl-4-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
4-(4-Benzyl-piperidin-1-ylmethyl)-N-cyclohexyl-benzamide
4-[(4-benzylpiperidin-1-yl)methyl]-N-cyclohexylbenzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 556.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.4±25.4 °C
Index of Refraction: 1.595
Molar Refractivity: 119.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 5.78
ACD/KOC (pH 5.5): 20.39
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 243.40
ACD/KOC (pH 7.4): 858.53
Polar Surface Area: 32 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 352.4±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.006474
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.858E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -10.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7493
   Biowin2 (Non-Linear Model)     :   0.5762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9742  (months      )
   Biowin4 (Primary Survey Model) :   3.1380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2430
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5777
 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):  1.6E-007 Pa (1.2E-009 mm Hg)
  Log Koa (Koawin est  ): 17.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.8 
       Octanol/air (Koa) model:  5.75E+004 
   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 = 137.4999 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 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    :  6.465E+005
      Log Koc:  5.811 

 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 = 4.469 (BCF = 2.946e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.163E+009  hours   (9.012E+007 days)
    Half-Life from Model Lake : 2.359E+010  hours   (9.831E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.00132         1.87         1000       
   Water     1.45            1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 5.85e+003 hr

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