ChemSpider 2D Image | 4-[(4-Benzyl-1-piperidinyl)methyl]-N-(2-methoxyethyl)benzamide | C23H30N2O2

4-[(4-Benzyl-1-piperidinyl)methyl]-N-(2-methoxyethyl)benzamide

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID2165304

More details:

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

4-[(4-Benzyl-1-piperidinyl)methyl]-N-(2-methoxyethyl)benzamid [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-N-(2-methoxyethyl)benzamide [ACD/IUPAC Name]
4-[(4-Benzyl-1-pipéridinyl)méthyl]-N-(2-méthoxyéthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-(2-methoxyethyl)-4-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
4-(4-Benzyl-piperidin-1-ylmethyl)-N-(2-methoxy-ethyl)-benzamide
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.6±27.3 °C
Index of Refraction: 1.570
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.21
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 26.74
ACD/KOC (pH 7.4): 175.32
Polar Surface Area: 42 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 333.8±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-011  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  1.353
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -12.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4134
   Biowin2 (Non-Linear Model)     :   0.0584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0187  (months      )
   Biowin4 (Primary Survey Model) :   3.1630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1818
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3019
 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):  8.33E-007 Pa (6.25E-009 mm Hg)
  Log Koa (Koawin est  ): 16.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6 
       Octanol/air (Koa) model:  1.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6413 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.047E+004
      Log Koc:  4.703 

 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 = 2.510 (BCF = 323.9)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.453E+011  hours   (1.022E+010 days)
    Half-Life from Model Lake : 2.676E+012  hours   (1.115E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       4.43e-006       1.84         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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