ChemSpider 2D Image | (4-Benzyl-1-piperazinyl)[1-(2-methoxybenzyl)-4-piperidinyl]methanone | C25H33N3O2

(4-Benzyl-1-piperazinyl)[1-(2-methoxybenzyl)-4-piperidinyl]methanone

  • Molecular FormulaC25H33N3O2
  • Average mass407.548 Da
  • Monoisotopic mass407.257263 Da
  • ChemSpider ID3779755

More details:

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

(4-Benzyl-1-piperazinyl)[1-(2-methoxybenzyl)-4-piperidinyl]methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)[1-(2-methoxybenzyl)-4-piperidinyl]methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)[1-(2-méthoxybenzyl)-4-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(2-methoxyphenyl)methyl]-4-piperidinyl][4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-benzylpiperazin-1-yl)[1-(2-methoxybenzyl)piperidin-4-yl]methanone
(4-Benzyl-piperazin-1-yl)-[1-(2-methoxy-benzyl)-piperidin-4-yl]-methanone
(4-benzylpiperazin-1-yl)-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methanone
1-benzyl-4-{[1-(2-methoxybenzyl)-4-piperidinyl]carbonyl}piperazine
1-BENZYL-4-{1-[(2-METHOXYPHENYL)METHYL]PIPERIDINE-4-CARBONYL}PIPERAZINE
429635-50-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 549.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.9±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 119.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.76
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 27.39
    ACD/KOC (pH 7.4): 218.43
    Polar Surface Area: 36 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 354.0±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-011  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  6.316
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.972E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -15.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.3809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6986  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2149
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3591
 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):  6.69E-007 Pa (5.02E-009 mm Hg)
  Log Koa (Koawin est  ): 18.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48 
       Octanol/air (Koa) model:  2.39E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.5643 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.669 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.011E+006
      Log Koc:  6.005 

 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 = 1.679 (BCF = 47.77)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.825E+014  hours   (1.594E+013 days)
    Half-Life from Model Lake : 4.173E+015  hours   (1.739E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.65e-009       0.989        1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.75e+003 hr

    Click to predict properties on the Chemicalize site


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