ChemSpider 2D Image | 1-[1-(2-Chlorobenzyl)-1H-indol-3-yl]-2-(4-phenyl-1-piperazinyl)-1,2-ethanedione | C27H24ClN3O2

1-[1-(2-Chlorobenzyl)-1H-indol-3-yl]-2-(4-phenyl-1-piperazinyl)-1,2-ethanedione

  • Molecular FormulaC27H24ClN3O2
  • Average mass457.951 Da
  • Monoisotopic mass457.155701 Da
  • ChemSpider ID4471499

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

1,2-Ethanedione, 1-[1-[(2-chlorophenyl)methyl]-1H-indol-3-yl]-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-[1-(2-Chlorbenzyl)-1H-indol-3-yl]-2-(4-phenyl-1-piperazinyl)-1,2-ethandion [German] [ACD/IUPAC Name]
1-[1-(2-Chlorobenzyl)-1H-indol-3-yl]-2-(4-phenyl-1-piperazinyl)-1,2-ethanedione [ACD/IUPAC Name]
1-[1-(2-Chlorobenzyl)-1H-indol-3-yl]-2-(4-phényl-1-pipérazinyl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1-[1-(2-chlorobenzyl)-1H-indol-3-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
1-[1-(2-chlorobenzyl)-1H-indol-3-yl]-2-oxo-2-(4-phenylpiperazin-1-yl)ethanone
1-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
1-{1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
1-{1-[(2-chlorophenyl)methyl]indol-3-yl}-2-(4-phenylpiperazinyl)ethane-1,2-dione
893782-98-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4147/0176723 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 663.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 355.2±34.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 132.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1733.07
    ACD/KOC (pH 5.5): 7241.06
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1735.02
    ACD/KOC (pH 7.4): 7249.19
    Polar Surface Area: 46 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 360.5±7.0 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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-014  (Modified Grain method)
    Subcooled liquid VP: 2.86E-011 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):  0.03874
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.908E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -15.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4801
   Biowin2 (Non-Linear Model)     :   0.0376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9440  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4641
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8141
 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):  3.81E-009 Pa (2.86E-011 mm Hg)
  Log Koa (Koawin est  ): 20.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  787 
       Octanol/air (Koa) model:  2.02E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.3333 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.966 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.294E+005
      Log Koc:  5.518 

 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 = 3.389 (BCF = 2447)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.064E+014  hours   (8.601E+012 days)
    Half-Life from Model Lake : 2.252E+015  hours   (9.382E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       4.58e-007       0.766        1000       
   Water     2.33            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  22              3.89e+004    0          
     Persistence Time: 1.04e+004 hr

    Click to predict properties on the Chemicalize site


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