ChemSpider 2D Image | (5-Ethyl-1,3-dimethyl-1H-indol-2-yl)[4-(4-methoxyphenyl)-1-piperazinyl]methanone | C24H29N3O2

(5-Ethyl-1,3-dimethyl-1H-indol-2-yl)[4-(4-methoxyphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC24H29N3O2
  • Average mass391.506 Da
  • Monoisotopic mass391.225983 Da
  • ChemSpider ID17579490

More details:

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

(5-Ethyl-1,3-dimethyl-1H-indol-2-yl)[4-(4-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(5-Ethyl-1,3-dimethyl-1H-indol-2-yl)[4-(4-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(5-Éthyl-1,3-diméthyl-1H-indol-2-yl)[4-(4-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (5-ethyl-1,3-dimethyl-1H-indol-2-yl)[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
(5-ethyl-1,3-dimethyl-1H-indol-2-yl)(4-(4-methoxyphenyl)piperazin-1-yl)methanone
(5-ethyl-1,3-dimethyl-1H-indol-2-yl)[4-(4-methoxyphenyl)piperazin-1-yl]methanone
(5-Ethyl-1,3-dimethyl-1H-indol-2-yl)-[4-(4-methoxy-phenyl)-piperazin-1-yl]-methanone
(5-ethyl-1,3-dimethylindol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
5-ethyl-2-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-1,3-dimethyl-1H-indole
5-ethyl-2-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}-1,3-dimethyl-1H-indole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 615.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.3±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 116.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 326.56
    ACD/KOC (pH 5.5): 2174.27
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 336.61
    ACD/KOC (pH 7.4): 2241.18
    Polar Surface Area: 38 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 337.4±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-011  (Modified Grain method)
    Subcooled liquid VP: 3.13E-009 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):  0.09078
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -13.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.7892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8171  (months      )
   Biowin4 (Primary Survey Model) :   3.1404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0922
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5090
 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):  4.17E-007 Pa (3.13E-009 mm Hg)
  Log Koa (Koawin est  ): 18.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19 
       Octanol/air (Koa) model:  5.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 374.7622 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.549 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.239E+004
      Log Koc:  4.966 

 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 = 3.430 (BCF = 2691)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.748E+011  hours   (1.978E+010 days)
    Half-Life from Model Lake :  5.18E+012  hours   (2.158E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       3.57e-006       0.685        1000       
   Water     4.64            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  30.2            1.3e+004     0          
     Persistence Time: 4.04e+003 hr

    Click to predict properties on the Chemicalize site


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