ChemSpider 2D Image | tert-Butyl 5-methyl-2,6-dioxo-1,3-oxazinane-3-carboxylate | C10H15NO5

tert-Butyl 5-methyl-2,6-dioxo-1,3-oxazinane-3-carboxylate

  • Molecular FormulaC10H15NO5
  • Average mass229.230 Da
  • Monoisotopic mass229.095016 Da
  • ChemSpider ID9282267

More details:






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

2H-1,3-Oxazine-3(4H)-carboxylic acid, dihydro-5-methyl-2,6-dioxo-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 5-methyl-2,6-dioxo-1,3-oxazinane-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-5-methyl-2,6-dioxo-1,3-oxazinan-3-carboxylat [German] [ACD/IUPAC Name]
357610-32-3 [RN]
5-Méthyl-2,6-dioxo-1,3-oxazinane-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl 5-methyl-2,6-dioxo-1,3-oxazinane-3-carboxylate
[357610-32-3] [RN]
5-Methyl-2,6-dioxo-[1,3]oxazinane-3-carboxylic acid tert-butyl ester
MFCD03839893
N-Boc-??-alanine-??-methyl-N-carboxyanhydride
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 282.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.1±3.0 kJ/mol
    Flash Point: 124.6±22.6 °C
    Index of Refraction: 1.478
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.03
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.47
    ACD/KOC (pH 5.5): 45.76
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.47
    ACD/KOC (pH 7.4): 45.76
    Polar Surface Area: 73 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 188.7±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) =  2.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  303.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  79.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000498  (Modified Grain method)
        Subcooled liquid VP: 0.00164 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):  440.3
           log Kow used: 2.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1845.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.40E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.411E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.16  (KowWin est)
      Log Kaw used:  -4.745  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.905
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4545
       Biowin2 (Non-Linear Model)     :   0.1224
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4805  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3636  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1316
       Biowin6 (MITI Non-Linear Model):   0.0291
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1030
     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):  0.219 Pa (0.00164 mm Hg)
      Log Koa (Koawin est  ): 6.905
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.37E-005 
           Octanol/air (Koa) model:  1.97E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000495 
           Mackay model           :  0.0011 
           Octanol/air (Koa) model:  0.000158 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.7250 E-12 cm3/molecule-sec
          Half-Life =     0.841 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.087 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  12.02
          Log Koc:  1.080 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.962 (BCF = 9.17)
           log Kow used: 2.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2016  hours   (84.01 days)
        Half-Life from Model Lake : 2.212E+004  hours   (921.7 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.45  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.32  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.752           20.2         1000       
       Water     26.8            900          1000       
       Soil      72.4            1.8e+003     1000       
       Sediment  0.127           8.1e+003     0          
         Persistence Time: 921 hr
    
    
    
    
                        

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