ChemSpider 2D Image | [4-(1H-Indol-3-ylmethyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone | C23H27N3O4

[4-(1H-Indol-3-ylmethyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC23H27N3O4
  • Average mass409.478 Da
  • Monoisotopic mass409.200165 Da
  • ChemSpider ID950832

More details:

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

[4-(1H-Indol-3-ylmethyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(1H-Indol-3-ylmethyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
[4-(1H-Indol-3-ylméthyl)-1-pipérazinyl](3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1H-indol-3-ylmethyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)- [ACD/Index Name]
[4-(1H-indol-3-ylmethyl)piperazin-1-yl](3,4,5-trimethoxyphenyl)methanone
[4-(1H-Indol-3-ylmethyl)-piperazin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
[4-(1H-INDOL-3-YLMETHYL)PIPERAZIN-1-YL]-(3,4,5-TRIMETHOXYPHENYL)METHANONE
3-{[4-(3,4,5-trimethoxybenzoyl)-1-piperazinyl]methyl}-1H-indole
332124-95-5 [RN]

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

ChemDiv2_004361 [DBID]
EU-0046841 [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: 624.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.6±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 116.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 9.78
    ACD/KOC (pH 5.5): 106.49
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.07
    ACD/KOC (pH 7.4): 610.46
    Polar Surface Area: 67 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 328.3±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-012  (Modified Grain method)
    Subcooled liquid VP: 4.24E-010 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):  234.5
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.487 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.929E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -18.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9532
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8109  (months      )
   Biowin4 (Primary Survey Model) :   3.4057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2034
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6667
 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):  5.65E-008 Pa (4.24E-010 mm Hg)
  Log Koa (Koawin est  ): 19.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.1 
       Octanol/air (Koa) model:  1.23E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 409.4323 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.809 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    :  1.995E+005
      Log Koc:  5.300 

 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 = 0.253 (BCF = 1.791)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+017  hours   (5.801E+015 days)
    Half-Life from Model Lake : 1.519E+018  hours   (6.328E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.95e-010       0.627        1000       
   Water     39.7            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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