ChemSpider 2D Image | 1-[4-(4-Methoxyphenyl)-1-piperazinyl]-3-phenyl-1-propanone | C20H24N2O2

1-[4-(4-Methoxyphenyl)-1-piperazinyl]-3-phenyl-1-propanone

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID816210

More details:

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

1-[4-(4-Methoxyphenyl)-1-piperazinyl]-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(4-Methoxyphenyl)-1-piperazinyl]-3-phenyl-1-propanone [ACD/IUPAC Name]
1-[4-(4-Méthoxyphényl)-1-pipérazinyl]-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-(4-methoxyphenyl)-1-piperazinyl]-3-phenyl- [ACD/Index Name]
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
577695-54-6 [RN]

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

ZINC00531824 [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: 536.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.0±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.26
    ACD/KOC (pH 5.5): 1207.12
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 147.00
    ACD/KOC (pH 7.4): 1238.58
    Polar Surface Area: 33 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 285.2±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-009  (Modified Grain method)
    Subcooled liquid VP: 4.31E-007 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):  8.839
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.260E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -11.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9127
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0623  (months      )
   Biowin4 (Primary Survey Model) :   3.3106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1310
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9247
 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):  5.75E-005 Pa (4.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  83.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.7383 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.404E+004
      Log Koc:  4.147 

 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 = 2.004 (BCF = 100.9)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.526E+009  hours   (1.886E+008 days)
    Half-Life from Model Lake : 4.937E+010  hours   (2.057E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       4.01e-006       1.4          1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement