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

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
203661-71-6 [RN]
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???
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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:
       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]:  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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