ChemSpider 2D Image | 4-(1H-Indol-3-yl)-1-{4-[3-(1H-indol-3-yl)propanoyl]-1-piperazinyl}-1-butanone | C27H30N4O2

4-(1H-Indol-3-yl)-1-{4-[3-(1H-indol-3-yl)propanoyl]-1-piperazinyl}-1-butanone

  • Molecular FormulaC27H30N4O2
  • Average mass442.553 Da
  • Monoisotopic mass442.236877 Da
  • ChemSpider ID21358091

More details:

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

1-Butanone, 4-(1H-indol-3-yl)-1-[4-[3-(1H-indol-3-yl)-1-oxopropyl]-1-piperazinyl]- [ACD/Index Name]
4-(1H-Indol-3-yl)-1-{4-[3-(1H-indol-3-yl)propanoyl]-1-piperazinyl}-1-butanon [German] [ACD/IUPAC Name]
4-(1H-Indol-3-yl)-1-{4-[3-(1H-indol-3-yl)propanoyl]-1-piperazinyl}-1-butanone [ACD/IUPAC Name]
4-(1H-Indol-3-yl)-1-{4-[3-(1H-indol-3-yl)propanoyl]-1-pipérazinyl}-1-butanone [French] [ACD/IUPAC Name]
1010912-25-0 [RN]
4-(1H-Indol-3-yl)-1-[4-(3-1H-indol-3-yl-propionyl)-piperazin-1-yl]-butan-1-one
4-(1H-indol-3-yl)-1-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]butan-1-one
4-(1H-indol-3-yl)-1-{4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl}butan-1-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 775.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 112.9±3.0 kJ/mol
    Flash Point: 422.9±32.9 °C
    Index of Refraction: 1.682
    Molar Refractivity: 131.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 604.97
    ACD/KOC (pH 5.5): 3410.11
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 604.98
    ACD/KOC (pH 7.4): 3410.13
    Polar Surface Area: 72 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 346.9±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-015  (Modified Grain method)
    Subcooled liquid VP: 1.76E-012 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):  0.111
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -18.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0665
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9630  (months      )
   Biowin4 (Primary Survey Model) :   3.4830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1533
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8996
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 21.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  1.55E+009 
   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 = 259.8357 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.638 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    :  1.291E+007
      Log Koc:  7.111 

 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 = 2.063 (BCF = 115.7)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.157E+016  hours   (3.399E+015 days)
    Half-Life from Model Lake : 8.898E+017  hours   (3.708E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       7.65e-008       0.988        1000       
   Water     9.04            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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