ChemSpider 2D Image | 4-[(4-Benzyl-1-piperidinyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide | C30H36N2O3

4-[(4-Benzyl-1-piperidinyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID2171745

More details:






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

4-[(4-Benzyl-1-piperidinyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamid [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide [ACD/IUPAC Name]
4-[(4-Benzyl-1-pipéridinyl)méthyl]-N-[2-(3,4-diméthoxyphényl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
4-(4-Benzyl-piperidin-1-ylmethyl)-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-benzamide
4-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

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

MLS000681442 [DBID]
SMR000269114 [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: 637.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 141.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 8.64
ACD/KOC (pH 5.5): 26.94
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 356.61
ACD/KOC (pH 7.4): 1112.71
Polar Surface Area: 51 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 419.7±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-014  (Modified Grain method)
    Subcooled liquid VP: 9.99E-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):  0.004572
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.408E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -14.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0287
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6018  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1886
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2023
 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):  1.33E-009 Pa (9.99E-012 mm Hg)
  Log Koa (Koawin est  ): 20.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+003 
       Octanol/air (Koa) model:  1.06E+008 
   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 = 172.1403 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 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    :  5.672E+006
      Log Koc:  6.754 

 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 = 4.141 (BCF = 1.385e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+013  hours   (4.821E+011 days)
    Half-Life from Model Lake : 1.262E+014  hours   (5.26E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       1.87e-005       1.49         1000       
   Water     0.93            4.32e+003    1000       
   Soil      57.1            8.64e+003    1000       
   Sediment  41.9            3.89e+004    0          
     Persistence Time: 1.38e+004 hr




                    

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