ChemSpider 2D Image | 2-(4-Benzyl-1-piperidinyl)-1-(2-methyl-1H-indol-3-yl)ethanone | C23H26N2O

2-(4-Benzyl-1-piperidinyl)-1-(2-methyl-1H-indol-3-yl)ethanone

  • Molecular FormulaC23H26N2O
  • Average mass346.465 Da
  • Monoisotopic mass346.204498 Da
  • ChemSpider ID803034

More details:

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

2-(4-Benzyl-1-piperidinyl)-1-(2-methyl-1H-indol-3-yl)ethanon [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperidinyl)-1-(2-methyl-1H-indol-3-yl)ethanone [ACD/IUPAC Name]
2-(4-Benzyl-1-pipéridinyl)-1-(2-méthyl-1H-indol-3-yl)éthanone [French] [ACD/IUPAC Name]
2-(4-benzylpiperidin-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone
Ethanone, 1-(2-methyl-1H-indol-3-yl)-2-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
1-(2-methylindol-3-yl)-2-[4-benzylpiperidyl]ethan-1-one
2-(4-Benzyl-piperidin-1-yl)-1-(2-methyl-1H-indol-3-yl)-ethanone
375832-13-6 [RN]
AC1LJAFM
AGN-PC-0JY2C4
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 537.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.8±27.3 °C
    Index of Refraction: 1.629
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 86.33
    ACD/KOC (pH 5.5): 274.45
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 2706.87
    ACD/KOC (pH 7.4): 8605.36
    Polar Surface Area: 36 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 301.5±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.87E-008 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):  0.836
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -10.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6216
   Biowin2 (Non-Linear Model)     :   0.1633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0285  (months      )
   Biowin4 (Primary Survey Model) :   2.9055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0852
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1795
 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):  3.83E-006 Pa (2.87E-008 mm Hg)
  Log Koa (Koawin est  ): 15.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  1.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.2184 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.780 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.725E+005
      Log Koc:  5.758 

 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 = 2.877 (BCF = 753.8)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.589E+008  hours   (2.329E+007 days)
    Half-Life from Model Lake : 6.097E+009  hours   (2.54E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.000242        0.926        1000       
   Water     3.16            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  41.8            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

    Click to predict properties on the Chemicalize site


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