ChemSpider 2D Image | N-Boc-Nortropinone | C12H19NO3

N-Boc-Nortropinone

  • Molecular FormulaC12H19NO3
  • Average mass225.284 Da
  • Monoisotopic mass225.136490 Da
  • ChemSpider ID600032

  • 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 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
185099-67-6 [RN]
2-Methyl-2-propanyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-8-carboxylat [German] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-oxo-, 1,1-dimethylethyl ester, (1R,5S)- [ACD/Index Name]
8-Boc-8-azabicyclo[3.2.1]octan-3-one
MFCD00673779 [MDL number]
N-Boc-Nortropinone
(1R,5S)-tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
(1R,5S)-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00057560 [DBID]
ZINC00057561 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 325.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 150.8±25.9 °C
    Index of Refraction: 1.507
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.33
    ACD/KOC (pH 5.5): 99.30
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.33
    ACD/KOC (pH 7.4): 99.30
    Polar Surface Area: 47 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 197.7±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000378  (Modified Grain method)
    Subcooled liquid VP: 0.00157 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):  495.3
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4173.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -8.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5427
   Biowin2 (Non-Linear Model)     :   0.2047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2888
   Biowin6 (MITI Non-Linear Model):   0.1706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5299
 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):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 10.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  0.00578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0731 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.5
      Log Koc:  2.019 

 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 = 0.935 (BCF = 8.616)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.415E+006  hours   (2.673E+005 days)
    Half-Life from Model Lake : 6.998E+007  hours   (2.916E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.00125         2.67         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.0943          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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