ChemSpider 2D Image | 1-[4-(3-Chlorophenyl)-1-piperazinyl]-2-(3,4-dimethoxyphenyl)ethanone | C20H23ClN2O3

1-[4-(3-Chlorophenyl)-1-piperazinyl]-2-(3,4-dimethoxyphenyl)ethanone

  • Molecular FormulaC20H23ClN2O3
  • Average mass374.861 Da
  • Monoisotopic mass374.139709 Da
  • ChemSpider ID944459

More details:

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

1-[4-(3-Chlorophenyl)-1-piperazinyl]-2-(3,4-dimethoxyphenyl)ethanone [ACD/IUPAC Name]
1-[4-(3-Chlorophényl)-1-pipérazinyl]-2-(3,4-diméthoxyphényl)éthanone [French] [ACD/IUPAC Name]
1-[4-(3-Chlorphenyl)-1-piperazinyl]-2-(3,4-dimethoxyphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[4-(3-chlorophenyl)-1-piperazinyl]-2-(3,4-dimethoxyphenyl)- [ACD/Index Name]
1-(3-chlorophenyl)-4-[(3,4-dimethoxyphenyl)acetyl]piperazine
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
1-[4-(3-Chloro-phenyl)-piperazin-1-yl]-2-(3,4-dimethoxy-phenyl)-ethanone
2-(3,4-dimethoxyphenyl)-1-[4-(3-chlorophenyl)piperazinyl]ethan-1-one
346700-02-5 [RN]
MFCD01196147

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

BIM-0029502.P001 [DBID]
CBMicro_029491 [DBID]
ZINC00841279 [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: 566.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.4±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 160.67
    ACD/KOC (pH 5.5): 1319.96
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 160.73
    ACD/KOC (pH 7.4): 1320.45
    Polar Surface Area: 42 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 304.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-010  (Modified Grain method)
    Subcooled liquid VP: 7.35E-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):  7.641
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.965E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -12.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7100
   Biowin2 (Non-Linear Model)     :   0.7707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6641  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1169
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2819
 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):  9.8E-006 Pa (7.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.4647 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8960
      Log Koc:  3.952 

 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 = 1.786 (BCF = 61.15)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+011  hours   (6.15E+009 days)
    Half-Life from Model Lake :  1.61E+012  hours   (6.709E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       2.55e-007       1.3          1000       
   Water     5.65            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.291           3.89e+004    0          
     Persistence Time: 7.09e+003 hr

    Click to predict properties on the Chemicalize site


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