ChemSpider 2D Image | (6-Methoxy-1H-indol-2-yl)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methanone | C20H26N2O2

(6-Methoxy-1H-indol-2-yl)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methanone

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID4093500

More details:

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

(6-Methoxy-1H-indol-2-yl)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methanon [German] [ACD/IUPAC Name]
(6-Methoxy-1H-indol-2-yl)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methanone [ACD/IUPAC Name]
(6-Méthoxy-1H-indol-2-yl)(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (6-methoxy-1H-indol-2-yl)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)- [ACD/Index Name]
(6-Methoxy-1H-indol-2-yl)-(1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-yl)-methanone
(6-methoxy-1H-indol-2-yl)-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methanone
1212438-33-9 [RN]
906261-25-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 496.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.3±23.2 °C
    Index of Refraction: 1.603
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 229.20
    ACD/KOC (pH 5.5): 1702.32
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 229.20
    ACD/KOC (pH 7.4): 1702.33
    Polar Surface Area: 45 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 280.6±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  1.052
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -11.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5663
   Biowin2 (Non-Linear Model)     :   0.4667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9412  (months      )
   Biowin4 (Primary Survey Model) :   3.3524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3239
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3628
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.7779 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.405E+004
      Log Koc:  4.532 

 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 = 2.827 (BCF = 670.8)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.425E+009  hours   (2.26E+008 days)
    Half-Life from Model Lake : 5.918E+010  hours   (2.466E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       5.76e-006       1.16         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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