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ChemSpider 2D Image | tert-butyl 8-oxo-5-azaspiro[3.5]nonane-5-carboxylate | C13H21NO3

tert-butyl 8-oxo-5-azaspiro[3.5]nonane-5-carboxylate

  • Molecular FormulaC13H21NO3
  • Average mass239.311 Da
  • Monoisotopic mass239.152145 Da
  • ChemSpider ID11164963

More details:

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

2-Methyl-2-propanyl 8-oxo-5-azaspiro[3.5]nonane-5-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-8-oxo-5-azaspiro[3.5]nonan-5-carboxylat [German] [ACD/IUPAC Name]
5-Azaspiro[3.5]nonane-5-carboxylic acid, 8-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
778646-92-7 [RN]
8-Oxo-5-azaspiro[3.5]nonane-5-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 8-oxo-5-azaspiro[3.5]nonane-5-carboxylate
[778646-92-7] [RN]
5-Boc-8-oxo-5-azaspiro[3.5]nonane
8-oxo-5-aza-spiro[3,5]nonane-5-carboxylic acid tert-butyl ester
MFCD09336375 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 348.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.6±25.9 °C
    Index of Refraction: 1.512
    Molar Refractivity: 64.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 10.06
    ACD/KOC (pH 5.5): 181.62
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.06
    ACD/KOC (pH 7.4): 181.62
    Polar Surface Area: 47 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 41.4±5.0 dyne/cm
    Molar Volume: 213.4±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    Subcooled liquid VP: 0.00083 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):  300.9
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2915.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3521
   Biowin2 (Non-Linear Model)     :   0.0363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1769  (months      )
   Biowin4 (Primary Survey Model) :   3.3670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3293
   Biowin6 (MITI Non-Linear Model):   0.2983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1831
 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):  0.111 Pa (0.00083 mm Hg)
  Log Koa (Koawin est  ): 10.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  0.00647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000978 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.341 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4315 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.71
      Log Koc:  1.565 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.689E-014  L/mol-sec
  Kb Half-Life at pH 8: 1.300E+012  years  
  Kb Half-Life at pH 7: 1.300E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.062 (BCF = 11.54)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.004E+006  hours   (2.085E+005 days)
    Half-Life from Model Lake : 5.459E+007  hours   (2.275E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.00113         7.68         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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