ChemSpider 2D Image | (1-Benzoyl-3-piperidinyl)(4-phenyl-1-piperazinyl)methanone | C23H27N3O2

(1-Benzoyl-3-piperidinyl)(4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID3419503

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

(1-Benzoyl-3-piperidinyl)(4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(1-Benzoyl-3-piperidinyl)(4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(1-Benzoyl-3-pipéridinyl)(4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
(1-Benzoylpiperidin-3-yl)(4-phenylpiperazin-1-yl)methanone
Methanone, (1-benzoyl-3-piperidinyl)(4-phenyl-1-piperazinyl)- [ACD/Index Name]
(1-benzoylpiperidin-3-yl)-(4-phenylpiperazin-1-yl)methanone
(1-Benzoyl-piperidin-3-yl)-(4-phenyl-piperazin-1-yl)-methanone
[(3R)-1-benzoylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
1-[(1-benzoyl-3-piperidinyl)carbonyl]-4-phenylpiperazine
524058-13-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0049575 [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: 599.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 270.1±22.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.25
    ACD/KOC (pH 5.5): 691.50
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.60
    ACD/KOC (pH 7.4): 695.29
    Polar Surface Area: 44 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 314.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-011  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  36.5
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.130E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -12.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0391
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0458  (months      )
   Biowin4 (Primary Survey Model) :   3.4358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0100
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8131
 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):  4.75E-007 Pa (3.56E-009 mm Hg)
  Log Koa (Koawin est  ): 14.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32 
       Octanol/air (Koa) model:  182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.8602 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.428E+004
      Log Koc:  4.385 

 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 = 1.160 (BCF = 14.44)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+011  hours   (5.448E+009 days)
    Half-Life from Model Lake : 1.426E+012  hours   (5.943E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       1.95e-005       1.08         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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