ChemSpider 2D Image | N-Benzyl-1-(3-cyclohexen-1-ylmethyl)-N-(2-phenylethyl)-4-piperidinecarboxamide | C28H36N2O

N-Benzyl-1-(3-cyclohexen-1-ylmethyl)-N-(2-phenylethyl)-4-piperidinecarboxamide

  • Molecular FormulaC28H36N2O
  • Average mass416.598 Da
  • Monoisotopic mass416.282776 Da
  • ChemSpider ID2177401

More details:

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

4-Piperidinecarboxamide, 1-(3-cyclohexen-1-ylmethyl)-N-(2-phenylethyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-(3-cyclohexen-1-ylmethyl)-N-(2-phenylethyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-1-(3-cyclohexen-1-ylmethyl)-N-(2-phenylethyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Benzyl-1-(3-cyclohexén-1-ylméthyl)-N-(2-phényléthyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-Cyclohex-3-enylmethyl-piperidine-4-carboxylic acid benzyl-phenethyl-amide
429632-49-5 [RN]
N-benzyl-1-(cyclohex-3-en-1-ylmethyl)-N-(2-phenylethyl)piperidine-4-carboxamide
N-BENZYL-1-[(CYCLOHEX-3-EN-1-YL)METHYL]-N-(2-PHENYLETHYL)PIPERIDINE-4-CARBOXAMIDE

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

MLS000680912 [DBID]
SMR000269577 [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: 582.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 236.2±22.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 127.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 20.48
    ACD/KOC (pH 5.5): 52.96
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 940.29
    ACD/KOC (pH 7.4): 2431.31
    Polar Surface Area: 24 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 383.8±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-011  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  0.007331
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -10.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8649
   Biowin2 (Non-Linear Model)     :   0.8502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9387  (months      )
   Biowin4 (Primary Survey Model) :   3.1053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2405
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3100
 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):  4.08E-007 Pa (3.06E-009 mm Hg)
  Log Koa (Koawin est  ): 17.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35 
       Octanol/air (Koa) model:  3.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.3134 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.059E+007
      Log Koc:  7.314 

 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 = 4.275 (BCF = 1.883e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.357E+009  hours   (9.821E+007 days)
    Half-Life from Model Lake : 2.571E+010  hours   (1.071E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.00049         0.652        1000       
   Water     1.66            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  53.9            1.3e+004     0          
     Persistence Time: 5.67e+003 hr

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