ChemSpider 2D Image | 1-(4-Cyclopentylphenyl)-4-(4-phenyl-1-piperazinyl)-1-butanone | C25H32N2O

1-(4-Cyclopentylphenyl)-4-(4-phenyl-1-piperazinyl)-1-butanone

  • Molecular FormulaC25H32N2O
  • Average mass376.534 Da
  • Monoisotopic mass376.251465 Da
  • ChemSpider ID887926

More details:

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

1-(4-Cyclopentylphenyl)-4-(4-phenyl-1-piperazinyl)-1-butanon [German] [ACD/IUPAC Name]
1-(4-Cyclopentylphenyl)-4-(4-phenyl-1-piperazinyl)-1-butanone [ACD/IUPAC Name]
1-(4-Cyclopentylphényl)-4-(4-phényl-1-pipérazinyl)-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-(4-cyclopentylphenyl)-4-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-(4-cyclopentylphenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one
112446-85-2 [RN]
AC1LJVKH
ACMC-20mg9f
AGN-PC-0JZMPK
CTK0D1828
More...

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

AE-641/30118025 [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: 551.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 231.2±22.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 88.78
    ACD/KOC (pH 5.5): 302.32
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2355.27
    ACD/KOC (pH 7.4): 8020.80
    Polar Surface Area: 24 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 346.2±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-010  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  0.3946
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -9.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3474
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7821  (months      )
   Biowin4 (Primary Survey Model) :   2.6426  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0897
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3097
 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):  9.31E-006 Pa (6.98E-008 mm Hg)
  Log Koa (Koawin est  ): 15.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.0297 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.403 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.049E+005
      Log Koc:  5.312 

 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 = 3.006 (BCF = 1015)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.288E+008  hours   (5.367E+006 days)
    Half-Life from Model Lake : 1.405E+009  hours   (5.855E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.000417        0.913        1000       
   Water     2.68            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  45.8            1.3e+004     0          
     Persistence Time: 4.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement