ChemSpider 2D Image | N-Benzyl-1-(3-ethoxy-4-hydroxybenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide | C30H36N2O3

N-Benzyl-1-(3-ethoxy-4-hydroxybenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID3739656

More details:

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

4-Piperidinecarboxamide, 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-(2-phenylethyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-(3-ethoxy-4-hydroxybenzyl)-N-(2-phenylethyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-1-(3-ethoxy-4-hydroxybenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Benzyl-1-(3-éthoxy-4-hydroxybenzyl)-N-(2-phényléthyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(3-Ethoxy-4-hydroxy-benzyl)-piperidine-4-carboxylic acid benzyl-phenethyl-amide
736966-38-4 [RN]
N-benzyl-1-(3-ethoxy-4-hydroxybenzyl)-N-(2-phenylethyl)piperidine-4-carboxamide
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 652.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.6±3.0 kJ/mol
    Flash Point: 348.3±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 140.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 22.97
    ACD/KOC (pH 5.5): 98.20
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 832.75
    ACD/KOC (pH 7.4): 3559.95
    Polar Surface Area: 53 Å2
    Polarizability: 55.6±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 407.7±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-015  (Modified Grain method)
    Subcooled liquid VP: 2.12E-012 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):  0.02333
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0860
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8131  (months      )
   Biowin4 (Primary Survey Model) :   3.1413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2623
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9568
 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):  2.83E-010 Pa (2.12E-012 mm Hg)
  Log Koa (Koawin est  ): 22.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+004 
       Octanol/air (Koa) model:  1.1E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.6940 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.469E+007
      Log Koc:  7.650 

 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 = 3.503 (BCF = 3186)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.107E+015  hours   (3.378E+014 days)
    Half-Life from Model Lake : 8.844E+016  hours   (3.685E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       3.93e-007       1.39         1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement