ChemSpider 2D Image | 1-(3,4-Dimethoxybenzyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinecarboxamide | C26H36N2O5

1-(3,4-Dimethoxybenzyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinecarboxamide

  • Molecular FormulaC26H36N2O5
  • Average mass456.574 Da
  • Monoisotopic mass456.262421 Da
  • ChemSpider ID2489522

More details:

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

1-(3,4-Dimethoxybenzyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinecarboxamide [ACD/IUPAC Name]
1-(3,4-Diméthoxybenzyl)-N-[2-(3,4-diméthoxyphényl)éthyl]-N-méthyl-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
3-Piperidinecarboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methyl- [ACD/Index Name]
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-piperidinecarboxamide
1-(3,4-dimethoxybenzyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide
1-(3,4-Dimethoxy-benzyl)-piperidine-3-carboxylic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amide

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

ChemDiv3_005428 [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: 589.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.2±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.80
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 27.38
ACD/KOC (pH 7.4): 244.24
Polar Surface Area: 60 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 404.0±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  2.479
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -15.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1174
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5738  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2572
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6088
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 19.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  3.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.5182 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.527E+006
      Log Koc:  6.403 

 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 = 1.768 (BCF = 58.61)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.284E+014  hours   (1.785E+013 days)
    Half-Life from Model Lake : 4.674E+015  hours   (1.947E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       7.7e-009        1.05         1000       
   Water     5.73            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.28            3.89e+004    0          
     Persistence Time: 7.04e+003 hr

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