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

N-Benzyl-1-(3,4-dimethoxybenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID2177421

More details:






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

4-Piperidinecarboxamide, 1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-(3,4-dimethoxybenzyl)-N-(2-phenylethyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-1-(3,4-dimethoxybenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Benzyl-1-(3,4-diméthoxybenzyl)-N-(2-phényléthyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(3,4-Dimethoxy-benzyl)-piperidine-4-carboxylic acid benzyl-phenethyl-amide
429633-00-1 [RN]
N-benzyl-1-(3,4-dimethoxybenzyl)-N-(2-phenylethyl)piperidine-4-carboxamide
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 627.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.4±31.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 140.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 21.69
    ACD/KOC (pH 5.5): 78.71
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1007.44
    ACD/KOC (pH 7.4): 3655.78
    Polar Surface Area: 42 Å2
    Polarizability: 55.6±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 416.7±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) =  5.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  592.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  255.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.49E-013  (Modified Grain method)
        Subcooled liquid VP: 1.15E-010 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):  0.03395
           log Kow used: 5.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.019826 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.74E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.393E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.27  (KowWin est)
      Log Kaw used:  -14.560  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.830
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1021
       Biowin2 (Non-Linear Model)     :   0.9957
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6986  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1788  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1803
       Biowin6 (MITI Non-Linear Model):   0.0026
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9651
     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):  1.53E-008 Pa (1.15E-010 mm Hg)
      Log Koa (Koawin est  ): 19.830
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  196 
           Octanol/air (Koa) model:  1.66E+007 
       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 = 189.4751 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.677 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  1.065E+007
          Log Koc:  7.027 
    
     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 = 3.356 (BCF = 2272)
           log Kow used: 5.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.888E+013  hours   (7.869E+011 days)
        Half-Life from Model Lake :  2.06E+014  hours   (8.584E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              84.60  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    83.87  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       1.2e-006        1.35         1000       
       Water     2.41            4.32e+003    1000       
       Soil      76.7            8.64e+003    1000       
       Sediment  20.9            3.89e+004    0          
         Persistence Time: 1.03e+004 hr
    
    
    
    
                        

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