ChemSpider 2D Image | 1-(1-Benzyl-7-ethyl-1H-indol-3-yl)-2-(4-phenyl-1-piperazinyl)-1,2-ethanedione | C29H29N3O2

1-(1-Benzyl-7-ethyl-1H-indol-3-yl)-2-(4-phenyl-1-piperazinyl)-1,2-ethanedione

  • Molecular FormulaC29H29N3O2
  • Average mass451.560 Da
  • Monoisotopic mass451.225983 Da
  • ChemSpider ID4471515

More details:

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

1-(1-Benzyl-7-ethyl-1H-indol-3-yl)-2-(4-phenyl-1-piperazinyl)-1,2-ethandion [German] [ACD/IUPAC Name]
1-(1-Benzyl-7-ethyl-1H-indol-3-yl)-2-(4-phenyl-1-piperazinyl)-1,2-ethanedione [ACD/IUPAC Name]
1-(1-Benzyl-7-éthyl-1H-indol-3-yl)-2-(4-phényl-1-pipérazinyl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-Ethanedione, 1-[7-ethyl-1-(phenylmethyl)-1H-indol-3-yl]-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-(1-benzyl-7-ethyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
1-(1-benzyl-7-ethyl-1H-indol-3-yl)-2-oxo-2-(4-phenylpiperazin-1-yl)ethanone
1-(1-benzyl-7-ethylindol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
1-[7-ethyl-1-benzylindol-3-yl]-2-(4-phenylpiperazinyl)ethane-1,2-dione
MFCD08142371
piperazine, 1-[2-[7-ethyl-1-(phenylmethyl)-1H-indol-3-yl]-1,2-dioxoethyl]-4-phenyl-

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

A4148/0176739 [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: 660.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.2±34.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 136.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2561.52
    ACD/KOC (pH 5.5): 9577.54
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2564.49
    ACD/KOC (pH 7.4): 9588.62
    Polar Surface Area: 46 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 382.5±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-014  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.0196
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -15.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8483
   Biowin2 (Non-Linear Model)     :   0.7756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8614  (months      )
   Biowin4 (Primary Survey Model) :   3.0549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5065
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3951
 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):  2.91E-009 Pa (2.18E-011 mm Hg)
  Log Koa (Koawin est  ): 21.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  2.51E+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 = 365.3163 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.081 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    :  6.365E+005
      Log Koc:  5.804 

 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 = 3.692 (BCF = 4920)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+014  hours   (4.32E+012 days)
    Half-Life from Model Lake : 1.131E+015  hours   (4.713E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       2.67e-006       0.703        1000       
   Water     3.28            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  40.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

    Click to predict properties on the Chemicalize site


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