ChemSpider 2D Image | Methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C17H21NO4

Methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID2724

More details:

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

3-(Benzoyloxy)-8-méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester [ACD/Index Name]
Methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
(1R,2R,3S,5S)-2-Methoxycarbonyltropan-3-yl benzoate
1-α-H,5-α-H-Tropane-2-β-carboxylic acid, 3-β-hydroxy-, methyl ester, benzoate
2-Methyl-3β-hydroxy-1αH,5αH-tropane-2β-carboxylate benzoate (ester)

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

DivK1c_000975 [DBID]
KBio1_000975 [DBID]
NINDS_000975 [DBID]
NSC25263 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.8±27.9 °C
Index of Refraction: 1.568
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 21.16
Polar Surface Area: 56 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 248.1±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) =  2.17
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    MP  (exp database):  98 deg C
    VP  (exp database):  1.91E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 1.01E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1298
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1800 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1007.9 mg/L
    Wat Sol (Exper. database match) =  1800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.24E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.967E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -8.761  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8743
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5631
   Biowin6 (MITI Non-Linear Model):   0.2062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5154
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 11.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.0282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0261 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1889
      Log Koc:  3.276 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.020E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.463  years  
  Kb Half-Life at pH 7:      54.634  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  4.24E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.405E+007  hours   (1.002E+006 days)
    Half-Life from Model Lake : 2.624E+008  hours   (1.093E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.000375        4.84         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.56e+003 hr


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