ChemSpider 2D Image | 2-Cyclopentyl-1-[4-(diphenylmethyl)-1-piperazinyl]ethanone | C24H30N2O

2-Cyclopentyl-1-[4-(diphenylmethyl)-1-piperazinyl]ethanone

  • Molecular FormulaC24H30N2O
  • Average mass362.508 Da
  • Monoisotopic mass362.235809 Da
  • ChemSpider ID1255922

More details:

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

2-Cyclopentyl-1-[4-(diphenylmethyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-Cyclopentyl-1-[4-(diphenylmethyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-Cyclopentyl-1-[4-(diphénylméthyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-cyclopentyl-1-[4-(diphenylmethyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-benzhydrylpiperazin-1-yl)-2-cyclopentylethanone
1-(4-Benzhydryl-piperazin-1-yl)-2-cyclopentyl-ethanone
1-(cyclopentylacetyl)-4-(diphenylmethyl)piperazine
1-[4-(diphenylmethyl)piperazinyl]-2-cyclopentylethan-1-one
2-CYCLOPENTYL-1-[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]ETHAN-1-ONE
2-cyclopentyl-1-[4-(diphenylmethyl)piperazin-1-yl]ethanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 507.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 207.0±22.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 624.76
    ACD/KOC (pH 5.5): 3029.52
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1019.16
    ACD/KOC (pH 7.4): 4942.00
    Polar Surface Area: 24 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 326.7±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-010  (Modified Grain method)
    Subcooled liquid VP: 7.05E-008 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):  0.4927
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.081E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -11.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8360
   Biowin2 (Non-Linear Model)     :   0.8730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1331  (months      )
   Biowin4 (Primary Survey Model) :   3.2519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0325
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1862
 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):  9.4E-006 Pa (7.05E-008 mm Hg)
  Log Koa (Koawin est  ): 15.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  1.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.8871 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.854E+006
      Log Koc:  6.268 

 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 = 2.928 (BCF = 846.9)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.026E+009  hours   (2.511E+008 days)
    Half-Life from Model Lake : 6.573E+010  hours   (2.739E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       1.4e-005        1.7          1000       
   Water     7.14            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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