ChemSpider 2D Image | tert-Butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate | C12H19NO3

tert-Butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate

  • Molecular FormulaC12H19NO3
  • Average mass225.284 Da
  • Monoisotopic mass225.136490 Da
  • ChemSpider ID19172684

More details:

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

203661-71-6 [RN]
2-Methyl-2-propanyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-oxo-6-azaspiro[3.4]octan-6-carboxylat [German] [ACD/IUPAC Name]
2-Oxo-6-azaspiro[3.4]octane-6-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
6-Azaspiro[3.4]octane-6-carboxylic acid, 2-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD17016202 [MDL number]
tert-Butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate
2-oxo-6-Azaspiro[3.4]octane-6-carboxylic acid 1,1-dimethylethyl ester
2-oxo-6-aza-spiro[3.4]octane-6-carboxylic acid tert-butyl ester
2-oxo-6-aza-spiro[3.4]octane-6-carboxylic acid tert-butyl ester???ws200656???

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 331.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 154.5±25.9 °C
    Index of Refraction: 1.515
    Molar Refractivity: 59.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.11
    ACD/KOC (pH 5.5): 95.71
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.11
    ACD/KOC (pH 7.4): 95.71
    Polar Surface Area: 47 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 41.8±5.0 dyne/cm
    Molar Volume: 197.1±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) =  1.80
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  300.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  94.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000399  (Modified Grain method)
        Subcooled liquid VP: 0.00189 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):  941.1
           log Kow used: 1.80 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5879.9 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     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]:  1.257E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.80  (KowWin est)
      Log Kaw used:  -8.252  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.052
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3588
       Biowin2 (Non-Linear Model)     :   0.0439
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2079  (months      )
       Biowin4 (Primary Survey Model) :   3.3872  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3513
       Biowin6 (MITI Non-Linear Model):   0.3347
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0631
     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):  0.252 Pa (0.00189 mm Hg)
      Log Koa (Koawin est  ): 10.052
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.19E-005 
           Octanol/air (Koa) model:  0.00277 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00043 
           Mackay model           :  0.000951 
           Octanol/air (Koa) model:  0.181 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  15.6174 E-12 cm3/molecule-sec
          Half-Life =     0.685 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.219 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000691 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  96.04
          Log Koc:  1.982 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.522E-017  L/mol-sec
      Kb Half-Life at pH 8: 8.709E+014  years  
      Kb Half-Life at pH 7: 8.709E+015  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.684 (BCF = 4.831)
           log Kow used: 1.80 (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:               2.10  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.00  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       0.00109         16.4         1000       
       Water     27.7            1.44e+003    1000       
       Soil      72.2            2.88e+003    1000       
       Sediment  0.0886          1.3e+004     0          
         Persistence Time: 1.71e+003 hr

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