ChemSpider 2D Image | 2-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde | C18H22N2O2

2-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde

  • Molecular FormulaC18H22N2O2
  • Average mass298.379 Da
  • Monoisotopic mass298.168121 Da
  • ChemSpider ID2191026

More details:

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

1H-Indole-3-carboxaldehyde, 2-methyl-1-[2-(2-methyl-1-piperidinyl)-2-oxoethyl]- [ACD/Index Name]
2-Methyl-1-[2-(2-methyl-1-piperidinyl)-2-oxoethyl]-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
2-Methyl-1-[2-(2-methyl-1-piperidinyl)-2-oxoethyl]-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
2-Méthyl-1-[2-(2-méthyl-1-pipéridinyl)-2-oxoéthyl]-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
2-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde
2-Methyl-1-[2-(2-methyl-piperidin-1-yl)-2-oxo-ethyl]-1H-indole-3-carbaldehyde
2-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
498560-54-6 [RN]
2-Methyl-1-(2-(2-methylpiperidin-1-yl)-2-oxoethyl)-1H-indole-3-carbaldehyde
2-Methyl-1-[2-(2-methyl-piperidin-1-yl)-2-oxo-ethy
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/40838471 [DBID]
BAS 04201703 [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: 514.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.7±27.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 87.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.24
    ACD/KOC (pH 5.5): 948.51
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.24
    ACD/KOC (pH 7.4): 948.51
    Polar Surface Area: 42 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 251.2±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-009  (Modified Grain method)
    Subcooled liquid VP: 4.05E-007 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):  5.337
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.084E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -11.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1549
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4330  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5780
   Biowin6 (MITI Non-Linear Model):   0.4000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8569
 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):  5.4E-005 Pa (4.05E-007 mm Hg)
  Log Koa (Koawin est  ): 15.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  1.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.2073 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.038E+004
      Log Koc:  4.016 

 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 = 2.340 (BCF = 218.6)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.941E+010  hours   (8.088E+008 days)
    Half-Life from Model Lake : 2.118E+011  hours   (8.824E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       1.41e-006       1.56         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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