ChemSpider 2D Image | 1-(4-Cyclopentylphenyl)-4-[4-(2-methylphenyl)-1-piperazinyl]-1-butanone | C26H34N2O

1-(4-Cyclopentylphenyl)-4-[4-(2-methylphenyl)-1-piperazinyl]-1-butanone

  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID896149

More details:

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

1-(4-Cyclopentylphenyl)-4-[4-(2-methylphenyl)-1-piperazinyl]-1-butanon [German] [ACD/IUPAC Name]
1-(4-Cyclopentylphenyl)-4-[4-(2-methylphenyl)-1-piperazinyl]-1-butanone [ACD/IUPAC Name]
1-(4-Cyclopentylphényl)-4-[4-(2-méthylphényl)-1-pipérazinyl]-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-(4-cyclopentylphenyl)-4-[4-(2-methylphenyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-cyclopentylphenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-one
112446-86-3 [RN]
AC1LKIFV
AGN-PC-0JZRG8
MolPort-002-800-725
RQPIRKPHQUYTIA-UHFFFAOYSA-N

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

AE-641/00192010 [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: 564.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 234.0±22.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 119.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 203.26
    ACD/KOC (pH 5.5): 507.39
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 6267.64
    ACD/KOC (pH 7.4): 15645.87
    Polar Surface Area: 24 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 362.5±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-010  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  0.1103
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.780E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -9.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2673
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6543  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5490  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0982
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8042
 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-006 Pa (3.56E-008 mm Hg)
  Log Koa (Koawin est  ): 15.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  1.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.2662 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.505 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.388E+005
      Log Koc:  5.530 

 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 = 3.428 (BCF = 2678)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+008  hours   (4.955E+006 days)
    Half-Life from Model Lake : 1.297E+009  hours   (5.405E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.000307        0.817        1000       
   Water     0.851           4.32e+003    1000       
   Soil      54.8            8.64e+003    1000       
   Sediment  44.3            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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