ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-1-(4-phenyl-1-piperazinyl)ethanone | C20H24N2O3

2-(3,4-Dimethoxyphenyl)-1-(4-phenyl-1-piperazinyl)ethanone

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID685202

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

2-(3,4-Dimethoxyphenyl)-1-(4-phenyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-1-(4-phenyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-1-(4-phényl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxy-phenyl)-1-(4-phenyl-piperazin-1-yl)-ethanone
Ethanone, 2-(3,4-dimethoxyphenyl)-1-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-[(3,4-dimethoxyphenyl)acetyl]-4-phenylpiperazine
2-(3,4-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
2-(3,4-dimethoxyphenyl)-1-(4-phenylpiperazinyl)ethan-1-one
346698-76-8 [RN]
MFCD00495556
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/36000042 [DBID]
BAS 00855911 [DBID]
BIM-0029535.P001 [DBID]
CBMicro_029722 [DBID]
ZINC00279270 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 531.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.4±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 50.38
    ACD/KOC (pH 5.5): 574.67
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.66
    ACD/KOC (pH 7.4): 577.81
    Polar Surface Area: 42 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 292.7±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  43.9
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.510E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -12.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0369
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9688  (months      )
   Biowin4 (Primary Survey Model) :   3.3646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2214
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7569
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.9239 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5532
      Log Koc:  3.743 

 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 = 1.290 (BCF = 19.5)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+011  hours   (4.328E+009 days)
    Half-Life from Model Lake : 1.133E+012  hours   (4.721E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       3.7e-007        1.07         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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