ChemSpider 2D Image | Methyl {[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfonyl}acetate | C9H13NO5S

Methyl {[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfonyl}acetate

  • Molecular FormulaC9H13NO5S
  • Average mass247.268 Da
  • Monoisotopic mass247.051437 Da
  • ChemSpider ID1214022

More details:

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

{[(3,5-Diméthyl-1,2-oxazol-4-yl)méthyl]sulfonyl}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(3,5-dimethyl-4-isoxazolyl)methyl]sulfonyl]-, methyl ester [ACD/Index Name]
Methyl {[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfonyl}acetate [ACD/IUPAC Name]
Methyl-{[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfonyl}acetat [German] [ACD/IUPAC Name]
303985-22-0 [RN]
methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methanesulfonyl]acetate
methyl 2-{[(3,5-dimethyl-4-isoxazolyl)methyl]sulfonyl}acetate
METHYL-2-(((3,5-DIMETHYL-4-ISOXAZOLYL)METHYL)SULFONYL)ACETATE
MFCD00975834 [MDL number]

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

ZINC01383203 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 467.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.7±28.7 °C
    Index of Refraction: 1.501
    Molar Refractivity: 55.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.04
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 37.81
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.12
    ACD/KOC (pH 7.4): 37.81
    Polar Surface Area: 95 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 188.3±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000134 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):  75.61
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.809E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -9.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9133
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3973
   Biowin6 (MITI Non-Linear Model):   0.2266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2035
 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):  0.0179 Pa (0.000134 mm Hg)
  Log Koa (Koawin est  ): 10.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00603 
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  0.615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1332 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170
      Log Koc:  2.230 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.553E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.258  days   
  Kb Half-Life at pH 7:      22.578  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.616 (BCF = 4.13)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.978E+007  hours   (2.491E+006 days)
    Half-Life from Model Lake : 6.522E+008  hours   (2.717E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000165        13.4         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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