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Search term: MF = 'C_{23}H_{26}ClN_{3}O_{2}'
ChemSpider 2D Image | [1-(4-Chlorobenzoyl)-3-piperidinyl](4-phenyl-1-piperazinyl)methanone | C23H26ClN3O2

[1-(4-Chlorobenzoyl)-3-piperidinyl](4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC23H26ClN3O2
  • Average mass411.924 Da
  • Monoisotopic mass411.171356 Da
  • ChemSpider ID2998582

More details:

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

[1-(4-Chlorbenzoyl)-3-piperidinyl](4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[1-(4-Chlorobenzoyl)-3-piperidinyl](4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
[1-(4-Chlorobenzoyl)-3-pipéridinyl](4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
[1-(4-Chlorobenzoyl)piperidin-3-yl](4-phenylpiperazin-1-yl)methanone
Methanone, [1-(4-chlorobenzoyl)-3-piperidinyl](4-phenyl-1-piperazinyl)- [ACD/Index Name]
(4-chlorophenyl){3-[(4-phenylpiperazin-1-yl)carbonyl]piperidin-1-yl}methanone
[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
[1-(4-Chloro-benzoyl)-piperidin-3-yl]-(4-phenyl-piperazin-1-yl)-methanone
1-{[1-(4-chlorobenzoyl)-3-piperidinyl]carbonyl}-4-phenylpiperazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 629.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.5±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 268.19
    ACD/KOC (pH 5.5): 1901.92
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 269.69
    ACD/KOC (pH 7.4): 1912.55
    Polar Surface Area: 44 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 326.5±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  6.296
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.140E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -12.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7121
   Biowin2 (Non-Linear Model)     :   0.5256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0945
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3381
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 15.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.3331 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.933E+004
      Log Koc:  4.595 

 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 = 1.656 (BCF = 45.28)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+011  hours   (7.688E+009 days)
    Half-Life from Model Lake : 2.013E+012  hours   (8.387E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       1.57e-005       1.09         1000       
   Water     6.48            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.213           3.89e+004    0          
     Persistence Time: 6.66e+003 hr

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