ChemSpider 2D Image | 7-Boc-2-oxo-7-azabicyclo[2.2.1]heptane | C11H17NO3

7-Boc-2-oxo-7-azabicyclo[2.2.1]heptane

  • Molecular FormulaC11H17NO3
  • Average mass211.258 Da
  • Monoisotopic mass211.120850 Da
  • ChemSpider ID13264146

More details:

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

152533-47-6 [RN]
2-Methyl-2-propanyl 2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-oxo-7-azabicyclo[2.2.1]heptan-7-carboxylat [German] [ACD/IUPAC Name]
2-Oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
7-Azabicyclo[2.2.1]heptane-7-carboxylic acid, 2-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
7-Boc-2-oxo-7-azabicyclo[2.2.1]heptane
(1R,4S)-7-Boc-2-oxo-7-azabicyclo[2.2.1]heptane
(1R,4S)-Tert-butyl 2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
[152533-47-6] [RN]
163513-98-2 [RN]
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: 308.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 140.2±23.2 °C
    Index of Refraction: 1.515
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.63
    ACD/KOC (pH 5.5): 119.93
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.63
    ACD/KOC (pH 7.4): 119.93
    Polar Surface Area: 47 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 180.0±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00111  (Modified Grain method)
    Subcooled liquid VP: 0.00373 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):  345.2
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8383.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.938E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -7.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5494
   Biowin2 (Non-Linear Model)     :   0.2390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3108
   Biowin6 (MITI Non-Linear Model):   0.1958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4099
 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):  0.497 Pa (0.00373 mm Hg)
  Log Koa (Koawin est  ): 9.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-006 
       Octanol/air (Koa) model:  0.000719 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000218 
       Mackay model           :  0.000482 
       Octanol/air (Koa) model:  0.0544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6115 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00035 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.84
      Log Koc:  1.762 

 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 = 1.144 (BCF = 13.92)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.151E+005  hours   (1.73E+004 days)
    Half-Life from Model Lake : 4.529E+006  hours   (1.887E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0164          6.17         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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