ChemSpider 2D Image | 2-Methyl-2-propanyl 4-hydroxy-1,2-oxazolidine-2-carboxylate | C8H15NO4

2-Methyl-2-propanyl 4-hydroxy-1,2-oxazolidine-2-carboxylate

  • Molecular FormulaC8H15NO4
  • Average mass189.209 Da
  • Monoisotopic mass189.100113 Da
  • ChemSpider ID11409232

More details:

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

262444-52-0 [RN]
2-Isoxazolidinecarboxylic acid, 4-hydroxy-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-hydroxy-1,2-oxazolidine-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-hydroxy-1,2-oxazolidin-2-carboxylat [German] [ACD/IUPAC Name]
4-Hydroxy-1,2-oxazolidine-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD07698596 [MDL number]
T5NOTJ AVOX1&1&1 DQ [WLN]
tert-Butyl 4-hydroxy-1,2-oxazolidine-2-carboxylate
tert-Butyl 4-hydroxydihydro-2(3H)-isoxazolecarboxylate
(R)-tert-butyl 4-hydroxyisoxazolidine-2-carboxylate
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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: 276.0±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±6.0 kJ/mol
    Flash Point: 120.7±24.3 °C
    Index of Refraction: 1.498
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.43
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.02
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.02
    Polar Surface Area: 59 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 155.0±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000382  (Modified Grain method)
    Subcooled liquid VP: 0.000999 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):  1.022e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4327e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.306E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -9.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6323
   Biowin2 (Non-Linear Model)     :   0.4296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4311
   Biowin6 (MITI Non-Linear Model):   0.2439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1953
 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):  0.133 Pa (0.000999 mm Hg)
  Log Koa (Koawin est  ): 10.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000813 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5630 E-12 cm3/molecule-sec
      Half-Life =     0.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.11
      Log Koc:  1.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.158E-011  L/mol-sec
  Kb Half-Life at pH 8: 5.282E+008  years  
  Kb Half-Life at pH 7: 5.282E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.887E+008  hours   (1.203E+007 days)
    Half-Life from Model Lake : 3.149E+009  hours   (1.312E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.71e-005       16.5         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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