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ChemSpider 2D Image | 2-(2-oxooxazolidin-3-yl)ethyl 4-methylbenzenesulfonate | C12H15NO5S

2-(2-oxooxazolidin-3-yl)ethyl 4-methylbenzenesulfonate

  • Molecular FormulaC12H15NO5S
  • Average mass285.316 Da
  • Monoisotopic mass285.067108 Da
  • ChemSpider ID10656897

More details:

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

159974-55-7 [RN]
2-(2-Oxo-1,3-oxazolidin-3-yl)ethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-(2-Oxo-1,3-oxazolidin-3-yl)ethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
2-(2-oxooxazolidin-3-yl)ethyl 4-methylbenzenesulfonate
2-Oxazolidinone, 3-[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]- [ACD/Index Name]
4-Méthylbenzènesulfonate de 2-(2-oxo-1,3-oxazolidin-3-yl)éthyle [French] [ACD/IUPAC Name]
MFCD08276953 [MDL number]
(R)-(-)-2-hydroxy-4-phenylbutyrateethylester;Ethyl (R)-2-Hydroxy-4-phenylbutyrate;Ethyl (R)-2-Hydroxy-4-phenylbutyrate
(R)-Ethyl2-Hydroxy-4-phenylbutanoate
[159974-55-7] [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 528.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.5±25.4 °C
    Index of Refraction: 1.557
    Molar Refractivity: 68.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.60
    ACD/KOC (pH 5.5): 188.54
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.60
    ACD/KOC (pH 7.4): 188.54
    Polar Surface Area: 81 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 213.7±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-008  (Modified Grain method)
    Subcooled liquid VP: 8.54E-007 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):  995
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  461.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.055E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7459
   Biowin2 (Non-Linear Model)     :   0.6327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0325
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1055
 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):  0.000114 Pa (8.54E-007 mm Hg)
  Log Koa (Koawin est  ): 11.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3881 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1695
      Log Koc:  3.229 

 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 = 0.361 (BCF = 2.294)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.326E+008  hours   (3.052E+007 days)
    Half-Life from Model Lake : 7.992E+009  hours   (3.33E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       3.6e-005        11.5         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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