ChemSpider 2D Image | 7-Ethyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole | C15H18N2

7-Ethyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole

  • Molecular FormulaC15H18N2
  • Average mass226.317 Da
  • Monoisotopic mass226.147003 Da
  • ChemSpider ID10825202

More details:

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

1H-Indole, 7-ethyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)- [ACD/Index Name]
460354-13-6 [RN]
7-Ethyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indol [German] [ACD/IUPAC Name]
7-Ethyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole [ACD/IUPAC Name]
7-Éthyl-3-(1,2,3,6-tétrahydro-4-pyridinyl)-1H-indole [French] [ACD/IUPAC Name]
7-ethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
1H-Indole, 7-ethyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)- (9CI)
1H-INDOLE,7-ETHYL-3-(1,2,3,6-TETRAHYDRO-PYRIDIN-4-YL)-
AC1Q2T7C
AG-A-91829
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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: 421.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.7±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 72.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.14
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.20
    Polar Surface Area: 28 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 203.2±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  171.3
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8483
   Biowin2 (Non-Linear Model)     :   0.8149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1151
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0033
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 371.5203 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.729 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.926E+004
      Log Koc:  4.841 

 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 = 2.255 (BCF = 179.8)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.404E+006  hours   (2.252E+005 days)
    Half-Life from Model Lake : 5.895E+007  hours   (2.456E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.00112         0.214        1000       
   Water     11.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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