ChemSpider 2D Image | 2-(1-Naphthyloxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethanone | C22H27NO2

2-(1-Naphthyloxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethanone

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID810182

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-(1-Naphthyloxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethanon [German] [ACD/IUPAC Name]
2-(1-Naphthyloxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethanone [ACD/IUPAC Name]
2-(1-Naphtyloxy)-1-[(1S,5R)-1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(1-naphthalenyloxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]- [ACD/Index Name]

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

ZINC00520339 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.3±25.4 °C
Index of Refraction: 1.587
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3355.90
ACD/KOC (pH 5.5): 11624.32
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3355.90
ACD/KOC (pH 7.4): 11624.35
Polar Surface Area: 30 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 300.9±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  0.3969
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.078E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -7.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5611
   Biowin2 (Non-Linear Model)     :   0.4280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9168  (months      )
   Biowin4 (Primary Survey Model) :   3.3365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3648
   Biowin6 (MITI Non-Linear Model):   0.1126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5436
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 12.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  1.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2213 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.671E+005
      Log Koc:  5.223 

 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 = 3.149 (BCF = 1409)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.561E+006  hours   (1.484E+005 days)
    Half-Life from Model Lake : 3.885E+007  hours   (1.619E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.0038          1.14         1000       
   Water     6.59            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  20.1            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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