ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-ethylbenzyl)-N-methyl-4-piperidinecarboxamide | C26H36N2O3

N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-ethylbenzyl)-N-methyl-4-piperidinecarboxamide

  • Molecular FormulaC26H36N2O3
  • Average mass424.576 Da
  • Monoisotopic mass424.272583 Da
  • ChemSpider ID914044

More details:

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

4-Piperidinecarboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethylphenyl)methyl]-N-methyl- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-ethylbenzyl)-N-methyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-ethylbenzyl)-N-methyl-4-piperidinecarboxamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-1-(4-éthylbenzyl)-N-méthyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Ethyl-benzyl)-piperidine-4-carboxylic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amide
459794-97-9 [RN]
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethylbenzyl)-N-methylpiperidine-4-carboxamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethylphenyl)methyl]-N-methylpiperidine-4-carboxamide

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

BAS 03838190 [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: 563.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.5±30.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 125.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 4.99
    ACD/KOC (pH 5.5): 21.34
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 251.04
    ACD/KOC (pH 7.4): 1074.45
    Polar Surface Area: 42 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 388.9±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-011  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  0.2545
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.366E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9235
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0859
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1024
 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):  5.73E-007 Pa (4.3E-009 mm Hg)
  Log Koa (Koawin est  ): 17.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23 
       Octanol/air (Koa) model:  1.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.5173 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.909E+005
      Log Koc:  5.898 

 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 = 2.841 (BCF = 693.3)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.889E+011  hours   (4.12E+010 days)
    Half-Life from Model Lake : 1.079E+013  hours   (4.495E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       5.93e-007       1.4          1000       
   Water     3.47            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  6.71            3.89e+004    0          
     Persistence Time: 8.71e+003 hr

    Click to predict properties on the Chemicalize site


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