ChemSpider 2D Image | (1-Benzoyl-4-piperidinyl)(4-benzyl-1-piperazinyl)methanone | C24H29N3O2

(1-Benzoyl-4-piperidinyl)(4-benzyl-1-piperazinyl)methanone

  • Molecular FormulaC24H29N3O2
  • Average mass391.506 Da
  • Monoisotopic mass391.225983 Da
  • ChemSpider ID1256940

More details:

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

(1-Benzoyl-4-piperidinyl)(4-benzyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(1-Benzoyl-4-piperidinyl)(4-benzyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(1-Benzoyl-4-pipéridinyl)(4-benzyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
(1-Benzoylpiperidin-4-yl)(4-benzylpiperazin-1-yl)methanone
Methanone, (1-benzoyl-4-piperidinyl)[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(1-benzoylpiperidin-4-yl)-(4-benzylpiperazin-1-yl)methanone
(4-benzylpiperazin-1-yl)[1-(phenylcarbonyl)piperidin-4-yl]methanone
[4-(4-Benzyl-piperazine-1-carbonyl)-piperidin-1-yl]-phenyl-methanone
1-(1-BENZOYLPIPERIDINE-4-CARBONYL)-4-BENZYLPIPERAZINE
1-[(1-benzoyl-4-piperidinyl)carbonyl]-4-benzylpiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0082152 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 582.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 253.2±22.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 18.57
    ACD/KOC (pH 5.5): 206.86
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.73
    ACD/KOC (pH 7.4): 598.55
    Polar Surface Area: 44 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 328.7±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-012  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  68.91
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  352.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.453E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -13.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0324
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0148  (months      )
   Biowin4 (Primary Survey Model) :   3.4155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0875
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8205
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 15.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  1.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.6795 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.972E+005
      Log Koc:  5.295 

 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 = 0.833 (BCF = 6.808)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.875E+012  hours   (1.614E+011 days)
    Half-Life from Model Lake : 4.227E+013  hours   (1.761E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.66e-006       1.58         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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