ChemSpider 2D Image | (4-Benzyl-1-piperidinyl)[1-(4-methylbenzyl)-4-piperidinyl]methanone | C26H34N2O

(4-Benzyl-1-piperidinyl)[1-(4-methylbenzyl)-4-piperidinyl]methanone

  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID21266074

More details:






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

(4-Benzyl-1-piperidinyl)[1-(4-methylbenzyl)-4-piperidinyl]methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)[1-(4-methylbenzyl)-4-piperidinyl]methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)[1-(4-méthylbenzyl)-4-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(4-methylphenyl)methyl]-4-piperidinyl][4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-benzylpiperidin-1-yl)[1-(4-methylbenzyl)piperidin-4-yl]methanone
(4-Benzyl-piperidin-1-yl)-[1-(4-methyl-benzyl)-piperidin-4-yl]-methanone
(4-benzylpiperidin-1-yl)-[1-[(4-methylphenyl)methyl]piperidin-4-yl]methanone
1010860-36-2 [RN]
4-(4-BENZYLPIPERIDINE-1-CARBONYL)-1-[(4-METHYLPHENYL)METHYL]PIPERIDINE

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 545.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 221.2±21.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 119.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 6.41
    ACD/KOC (pH 5.5): 24.13
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 310.29
    ACD/KOC (pH 7.4): 1168.59
    Polar Surface Area: 24 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 355.2±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) =  5.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  511.65  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
        Subcooled liquid VP: 1.39E-008 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):  0.04304
           log Kow used: 5.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.60992 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.72E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.445E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.75  (KowWin est)
      Log Kaw used:  -10.954  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.704
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8039
       Biowin2 (Non-Linear Model)     :   0.7077
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8994  (months      )
       Biowin4 (Primary Survey Model) :   3.0695  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2213
       Biowin6 (MITI Non-Linear Model):   0.0026
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.8294
     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):  1.85E-006 Pa (1.39E-008 mm Hg)
      Log Koa (Koawin est  ): 16.704
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.62 
           Octanol/air (Koa) model:  1.24E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.983 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 150.4043 E-12 cm3/molecule-sec
          Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.853 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.315E+006
          Log Koc:  6.726 
    
     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 = 3.727 (BCF = 5339)
           log Kow used: 5.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.254E+009  hours   (1.772E+008 days)
        Half-Life from Model Lake : 4.641E+010  hours   (1.934E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.73  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.97  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       7.18e-005       1.71         1000       
       Water     3.12            1.44e+003    1000       
       Soil      55              2.88e+003    1000       
       Sediment  41.9            1.3e+004     0          
         Persistence Time: 4.77e+003 hr
    
    
    
    
                        

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