ChemSpider 2D Image | 2-[2-(5-Vinyl-1-azabicyclo[2.2.2]oct-2-yl)-1H-indol-3-yl]ethanol | C19H24N2O

2-[2-(5-Vinyl-1-azabicyclo[2.2.2]oct-2-yl)-1H-indol-3-yl]ethanol

  • Molecular FormulaC19H24N2O
  • Average mass296.407 Da
  • Monoisotopic mass296.188873 Da
  • ChemSpider ID454663

More details:






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

1H-Indole-3-ethanol, 2-(5-ethenyl-1-azabicyclo[2.2.2]oct-2-yl)- [ACD/Index Name]
2-[2-(5-Vinyl-1-azabicyclo[2.2.2]oct-2-yl)-1H-indol-3-yl]ethanol [ACD/IUPAC Name]
2-[2-(5-Vinyl-1-azabicyclo[2.2.2]oct-2-yl)-1H-indol-3-yl]ethanol [German] [ACD/IUPAC Name]
2-[2-(5-Vinyl-1-azabicyclo[2.2.2]oct-2-yl)-1H-indol-3-yl]éthanol [French] [ACD/IUPAC Name]
10.1016/j.bmc.2011.08.028
1H-Indole-3-ethanol, 2-(5-ethenyl-1-azabicyclo[2.2.2]oct-2-yl)-, [1S-(1α,2α,4α,5β)]-
2-[2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1H-indol-3-yl]ethanol
2-{2-[(2S,4S,5R)-5-ETHENYL-1-AZABICYCLO[2.2.2]OCT-2-YL]-1H-INDOL-3-YL}ETHANOL
30366-11-1 [RN]
50841-32-2 [RN]
More...

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

AE-562/12222303 [DBID]
MLS000701616 [DBID]
SMR000224771 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.8±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.34
Polar Surface Area: 39 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 246.6±5.0 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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-011  (Modified Grain method)
    MP  (exp database):  186 deg C
    Subcooled liquid VP: 4.08E-009 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):  166.9
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.982E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -12.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6146
   Biowin2 (Non-Linear Model)     :   0.1508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0458
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1722
 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):  5.44E-007 Pa (4.08E-009 mm Hg)
  Log Koa (Koawin est  ): 15.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51 
       Octanol/air (Koa) model:  716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.5406 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.506 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.027E+004
      Log Koc:  4.481 

 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 = 1.261 (BCF = 18.23)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.893E+010  hours   (2.039E+009 days)
    Half-Life from Model Lake : 5.338E+011  hours   (2.224E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       3.73e-005       0.851        1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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