ChemSpider 2D Image | Benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate | C15H17NO3

Benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

  • Molecular FormulaC15H17NO3
  • Average mass259.300 Da
  • Monoisotopic mass259.120850 Da
  • ChemSpider ID9065868

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,5S)-3-Oxo-8-azabicyclo[3.2.1]octane-8-carboxylate de benzyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-oxo-, phenylmethyl ester, (1R,5S)- [ACD/Index Name]
Benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate [ACD/IUPAC Name]
Benzyl-(1R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-8-carboxylat [German] [ACD/IUPAC Name]
(1S)-BENZYL 3-OXO-8-AZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE
[130753-13-8] [RN]
130753-13-8 [RN]
Benzyl (1S,5R)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
Benzyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate [ACD/IUPAC Name]
MFCD07776632 [MDL number]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.2±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.01
ACD/KOC (pH 5.5): 218.41
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.01
ACD/KOC (pH 7.4): 218.41
Polar Surface Area: 47 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 208.8±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-006  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  163.4
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.914E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -9.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8386
   Biowin2 (Non-Linear Model)     :   0.8432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1042
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2233
 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):  0.00604 Pa (4.53E-005 mm Hg)
  Log Koa (Koawin est  ): 12.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000497 
       Octanol/air (Koa) model:  0.376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0176 
       Mackay model           :  0.0382 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8995 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1033
      Log Koc:  3.014 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.232E-021  L/mol-sec
  Kb Half-Life at pH 8: 1.783E+019  years  
  Kb Half-Life at pH 7: 1.783E+020  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.201 (BCF = 15.9)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.002E+008  hours   (8.34E+006 days)
    Half-Life from Model Lake : 2.184E+009  hours   (9.099E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       4e-005          2.45         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement