ChemSpider 2D Image | Ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate | C10H15NO3

Ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

  • Molecular FormulaC10H15NO3
  • Average mass197.231 Da
  • Monoisotopic mass197.105194 Da
  • ChemSpider ID356108

More details:

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

32499-64-2 [RN]
3-Oxo-8-azabicyclo[3.2.1]octane-8-carboxylate d'éthyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate [ACD/IUPAC Name]
Ethyl-3-oxo-8-azabicyclo[3.2.1]octan-8-carboxylat [German] [ACD/IUPAC Name]
[32499-64-2] [RN]
3-Oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid ethyl ester
8-(Ethoxycarbonyl)-8-azabicyclo[3.2.1]octan-3-one
8-Azabicyclo[3.2.1]octane-8-carboxylicacid, 3-oxo-, ethyl ester
8-carbethoxynortropan-3-one
More...

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

CCRIS 4693 [DBID]
NSC715574 [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: 311.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 142.1±25.9 °C
Index of Refraction: 1.515
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.41
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.41
Polar Surface Area: 47 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 164.6±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    Subcooled liquid VP: 0.00347 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):  3849
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.552E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -8.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7400
   Biowin2 (Non-Linear Model)     :   0.6823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3532
   Biowin6 (MITI Non-Linear Model):   0.3144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0105
 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):  0.463 Pa (0.00347 mm Hg)
  Log Koa (Koawin est  ): 9.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-006 
       Octanol/air (Koa) model:  0.00138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000234 
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  0.0992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2217 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.36
      Log Koc:  1.675 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.576E-024  L/mol-sec
  Kb Half-Life at pH 8: 2.561E+021  years  
  Kb Half-Life at pH 7: 2.561E+022  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.265 (BCF = 1.839)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+007  hours   (4.421E+005 days)
    Half-Life from Model Lake : 1.157E+008  hours   (4.823E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000948        2.56         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement