ChemSpider 2D Image | Methyl (1R,2R,3S,5R)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate | C16H19NO4

Methyl (1R,2R,3S,5R)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID10577445

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,3S,5R)-3-(Benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5R)- [ACD/Index Name]
Methyl (1R,2R,3S,5R)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,3S,5R)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 402.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.1±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 76.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.55
Polar Surface Area: 65 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 233.0±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-006  (Modified Grain method)
    Subcooled liquid VP: 4.98E-005 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):  3067
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2988.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2401
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8867  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7226
   Biowin6 (MITI Non-Linear Model):   0.3995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8163
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00664 Pa (4.98E-005 mm Hg)
  Log Koa (Koawin est  ): 11.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  0.0365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0161 
       Mackay model           :  0.0349 
       Octanol/air (Koa) model:  0.745 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7613 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1490
      Log Koc:  3.173 

 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 = 0.808 (BCF = 6.425)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.639E+007  hours   (2.766E+006 days)
    Half-Life from Model Lake : 7.243E+008  hours   (3.018E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000295        4.96         1000       
   Water     23.3            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.0786          3.24e+003    0          
     Persistence Time: 705 hr

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