ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-ethoxybenzyl)-N-methyl-4-piperidinecarboxamide | C26H36N2O4

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

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID914008

More details:

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

4-Piperidinecarboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]-N-methyl- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-ethoxybenzyl)-N-methyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-ethoxybenzyl)-N-methyl-4-piperidinecarboxamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-1-(4-éthoxybenzyl)-N-méthyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
1-(4-Ethoxy-benzyl)-piperidine-4-carboxylic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amide
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethoxybenzyl)-N-methylpiperidine-4-carboxamide

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

BAS 03838056 [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: 580.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.1±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 9.01
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 78.32
ACD/KOC (pH 7.4): 436.49
Polar Surface Area: 51 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 396.5±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  0.5054
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -14.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9931
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6673  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1668
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7766
 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):  2.81E-007 Pa (2.11E-009 mm Hg)
  Log Koa (Koawin est  ): 18.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  1.24E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8853 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.459E+006
      Log Koc:  6.164 

 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 = 2.482 (BCF = 303.2)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.873E+013  hours   (7.806E+011 days)
    Half-Life from Model Lake : 2.044E+014  hours   (8.515E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       7.05e-008       1.23         1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.37            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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