ChemSpider 2D Image | 5-{[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}-5H-benzo[4,5]cyclohepta[1,2-b]pyridine | C22H24N2O

5-{[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}-5H-benzo[4,5]cyclohepta[1,2-b]pyridine

  • Molecular FormulaC22H24N2O
  • Average mass332.439 Da
  • Monoisotopic mass332.188873 Da
  • ChemSpider ID59121

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

5-{[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}-5H-benzo[4,5]cyclohepta[1,2-b]pyridin [German] [ACD/IUPAC Name]
5-{[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}-5H-benzo[4,5]cyclohepta[1,2-b]pyridine [ACD/IUPAC Name]
5-{[(1R,5S)-8-Méthyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}-5H-benzo[4,5]cyclohepta[1,2-b]pyridine [French] [ACD/IUPAC Name]
5H-Benzo[4,5]cyclohepta[1,2-b]pyridine, 5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy]- [ACD/Index Name]
17929-04-3 [RN]
19410-02-7 [RN]
3α-((1-Aza-5H-dibenzo(a,d)cycloheoten-5-yl)oxy)tropan
3α-((5H-Benzo(4,5)cyclohepta(1,2-b)pyridyl)-5-oxy)tropane
3α-((5H-Benzo(4.5)cyclohepta(1,2-b)pyridyl)-5-oxytropane
5-(3-α-Tropanyloxy)-5H-benzo(4,5)cyclohepta(1,2-b)pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1498977 [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: 492.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.3±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.22
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.91
Polar Surface Area: 25 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 273.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-006 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):  3.143
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.563E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1179
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9869  (months      )
   Biowin4 (Primary Survey Model) :   3.0516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2170
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0782
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 14.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.1502 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.333E+005
      Log Koc:  5.523 

 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 = 2.274 (BCF = 187.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.5E+009  hours   (1.458E+008 days)
    Half-Life from Model Lake : 3.818E+010  hours   (1.591E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       2.83e-006       0.688        1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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