ChemSpider 2D Image | 1-(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]ethanone | C31H35N3O2

1-(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC31H35N3O2
  • Average mass481.629 Da
  • Monoisotopic mass481.272919 Da
  • ChemSpider ID2797087

More details:

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

1-(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
1-(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
1-(1-Benzyl-5-méthoxy-2-méthyl-1H-indol-3-yl)-2-[4-(2,3-diméthylphényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-1-[5-methoxy-2-methyl-1-(phenylmethyl)-1H-indol-3-yl]- [ACD/Index Name]
1-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
1-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
836639-31-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 687.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 369.5±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 146.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 709.88
    ACD/KOC (pH 5.5): 1716.37
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 9838.77
    ACD/KOC (pH 7.4): 23788.53
    Polar Surface Area: 38 Å2
    Polarizability: 57.9±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 421.1±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-014  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  0.004599
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.701E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -13.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5386
   Biowin2 (Non-Linear Model)     :   0.0497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4310  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2896
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0153
 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):  4.13E-009 Pa (3.1E-011 mm Hg)
  Log Koa (Koawin est  ): 20.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  726 
       Octanol/air (Koa) model:  1.01E+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 = 517.4224 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.884 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    :  4.136E+006
      Log Koc:  6.617 

 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 = 3.425 (BCF = 2661)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.624E+011  hours   (3.593E+010 days)
    Half-Life from Model Lake : 9.408E+012  hours   (3.92E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       6.99e-005       0.496        1000       
   Water     0.621           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

    Click to predict properties on the Chemicalize site


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