ChemSpider 2D Image | 1-(2,3-dimethyl-1-indolyl)-2-(4-methyl-1-piperidinyl)ethanone | C18H24N2O

1-(2,3-dimethyl-1-indolyl)-2-(4-methyl-1-piperidinyl)ethanone

  • Molecular FormulaC18H24N2O
  • Average mass284.396 Da
  • Monoisotopic mass284.188873 Da
  • ChemSpider ID803153

More details:

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

1-(2,3-Dimethyl-1H-indol-1-yl)-2-(4-methyl-1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dimethyl-1H-indol-1-yl)-2-(4-methyl-1-piperidinyl)ethanone [ACD/IUPAC Name]
1-(2,3-Diméthyl-1H-indol-1-yl)-2-(4-méthyl-1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
1-(2,3-dimethyl-1H-indol-1-yl)-2-(4-methylpiperidin-1-yl)ethan-1-one
1-(2,3-dimethyl-1H-indol-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
1-(2,3-dimethyl-1-indolyl)-2-(4-methyl-1-piperidinyl)ethanone
1-(2,3-dimethylindol-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
1-(2,3-Dimethyl-indol-1-yl)-2-(4-methyl-piperidin-1-yl)-ethanone
Ethanone, 1-(2,3-dimethyl-1H-indol-1-yl)-2-(4-methyl-1-piperidinyl)- [ACD/Index Name]
1-(2,3-dimethylindolyl)-2-(4-methylpiperidyl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000552746 [DBID]
SMR000146261 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 409.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.4±25.4 °C
    Index of Refraction: 1.596
    Molar Refractivity: 86.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 19.79
    ACD/KOC (pH 5.5): 108.53
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 468.55
    ACD/KOC (pH 7.4): 2569.58
    Polar Surface Area: 25 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 40.0±7.0 dyne/cm
    Molar Volume: 253.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-007  (Modified Grain method)
    Subcooled liquid VP: 6.1E-006 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):  85.08
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -6.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5162
   Biowin2 (Non-Linear Model)     :   0.1092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1662  (months      )
   Biowin4 (Primary Survey Model) :   3.0124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0382
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8582
 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):  0.000813 Pa (6.1E-006 mm Hg)
  Log Koa (Koawin est  ): 10.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00369 
       Octanol/air (Koa) model:  0.00589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.0831 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.663 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.559E+004
      Log Koc:  4.408 

 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 = 2.237 (BCF = 172.7)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+005  hours   (6252 days)
    Half-Life from Model Lake : 1.637E+006  hours   (6.821E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0146          0.855        1000       
   Water     11.8            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  2.21            1.3e+004     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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