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

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

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID2177419

More details:

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

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 620.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.9±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): 2.87
ACD/BCF (pH 5.5): 29.65
ACD/KOC (pH 5.5): 107.60
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1242.24
ACD/KOC (pH 7.4): 4507.81
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    :  1.087E+007
      Log Koc:  7.036 

 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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