ChemSpider 2D Image | 3-Cyclopentyl-1-[4-(diphenylacetyl)-1-piperazinyl]-1-propanone | C26H32N2O2

3-Cyclopentyl-1-[4-(diphenylacetyl)-1-piperazinyl]-1-propanone

  • Molecular FormulaC26H32N2O2
  • Average mass404.544 Da
  • Monoisotopic mass404.246368 Da
  • ChemSpider ID3562880

More details:

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

1-Propanone, 3-cyclopentyl-1-[4-(2,2-diphenylacetyl)-1-piperazinyl]- [ACD/Index Name]
3-Cyclopentyl-1-[4-(2,2-diphénylacétyl)-1-pipérazinyl]-1-propanone [French] [ACD/IUPAC Name]
3-cyclopentyl-1-[4-(2,2-diphenylacetyl)piperazin-1-yl]propan-1-one
3-Cyclopentyl-1-[4-(diphenylacetyl)-1-piperazinyl]-1-propanon [German] [ACD/IUPAC Name]
3-Cyclopentyl-1-[4-(diphenylacetyl)-1-piperazinyl]-1-propanone [ACD/IUPAC Name]
3-cyclopentyl-1-[4-(diphenylacetyl)piperazin-1-yl]propan-1-one
1-(3-cyclopentylpropanoyl)-4-(diphenylacetyl)piperazine
3-Cyclopentyl-1-(4-diphenylacetyl-piperazin-1-yl)-propan-1-one
488716-42-3 [RN]
AC1N9F0I
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04700170 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 616.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 268.7±23.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 118.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3224.42
    ACD/KOC (pH 5.5): 11296.50
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3224.42
    ACD/KOC (pH 7.4): 11296.52
    Polar Surface Area: 41 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 356.9±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.2897
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -10.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2861
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1659  (months      )
   Biowin4 (Primary Survey Model) :   3.6162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1034
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7676
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 15.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  499 
   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 =  70.8174 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.812 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    :  2.144E+006
      Log Koc:  6.331 

 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 = 2.903 (BCF = 799.5)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.044E+009  hours   (8.519E+007 days)
    Half-Life from Model Lake :  2.23E+010  hours   (9.293E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00202         3.62         1000       
   Water     7.32            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  10.9            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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