ChemSpider 2D Image | 2,3-Dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-1H-indole | C18H20N2


  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID650702

More details:

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

1H-Indole, 2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]- [ACD/Index Name]
2,3-Dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-1H-indol [German] [ACD/IUPAC Name]
2,3-Dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-1H-indole [ACD/IUPAC Name]
2,3-Diméthyl-1-[2-(6-méthyl-3-pyridinyl)éthyl]-1H-indole [French] [ACD/IUPAC Name]
41505-72-0 [RN]

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

AG-690/11629664 [DBID]
BAS 00547458 [DBID]
CBDivE_000059 [DBID]
ChemDiv3_005006 [DBID]
EU-0015890 [DBID]
ZINC00184718 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 446.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 224.1±25.4 °C
    Index of Refraction: 1.590
    Molar Refractivity: 84.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 452.69
    ACD/KOC (pH 5.5): 1697.50
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2397.57
    ACD/KOC (pH 7.4): 8990.37
    Polar Surface Area: 18 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 37.1±7.0 dyne/cm
    Molar Volume: 249.7±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) =  5.25
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  395.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  148.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.9E-007  (Modified Grain method)
        Subcooled liquid VP: 1.06E-005 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):  12.77
           log Kow used: 5.25 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.125 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.56E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.607E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.25  (KowWin est)
      Log Kaw used:  -6.837  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.087
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6858
       Biowin2 (Non-Linear Model)     :   0.4812
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1014  (months      )
       Biowin4 (Primary Survey Model) :   3.1735  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0678
       Biowin6 (MITI Non-Linear Model):   0.0293
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4020
     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):  0.00141 Pa (1.06E-005 mm Hg)
      Log Koa (Koawin est  ): 12.087
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00212 
           Octanol/air (Koa) model:  0.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0712 
           Mackay model           :  0.145 
           Octanol/air (Koa) model:  0.96 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 203.8824 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.630 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.154E+005
          Log Koc:  5.062 
     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 = 3.346 (BCF = 2218)
           log Kow used: 5.25 (estimated)
     Volatilization from Water:
        Henry LC:  3.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.674E+005  hours   (1.114E+004 days)
        Half-Life from Model Lake : 2.917E+006  hours   (1.216E+005 days)
     Removal In Wastewater Treatment:
        Total removal:              84.19  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    83.47  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       0.00867         1.26         1000       
       Water     5.87            1.44e+003    1000       
       Soil      63.6            2.88e+003    1000       
       Sediment  30.5            1.3e+004     0          
         Persistence Time: 3.22e+003 hr

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