ChemSpider 2D Image | (R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone | C12H14O5S

(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone

  • Molecular FormulaC12H14O5S
  • Average mass270.302 Da
  • Monoisotopic mass270.056183 Da
  • ChemSpider ID5384371

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
(R)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
[(2R)-5-Oxotetrahydro-2-furanyl]methyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
[(2R)-5-Oxotetrahydro-2-furanyl]methyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
[(2R)-5-Oxotetrahydrofuran-2-yl]methyl 4-methylbenzenesulfonate
2(3H)-Furanone, dihydro-5-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, (5R)- [ACD/Index Name]
4-Méthylbenzènesulfonate de [(2R)-5-oxotétrahydro-2-furanyl]méthyle [French] [ACD/IUPAC Name]
58879-33-7 [RN]
(+)-[(2S)-5-Oxotetrahydrofuran-2-yl]methyl toluene-4-sulphonate
(R)-(−)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

364541_ALDRICH [DBID]
MFCD00274611 [DBID]
ZINC02572155 [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: 476.5±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.0±21.2 °C
    Index of Refraction: 1.542
    Molar Refractivity: 64.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.56
    ACD/KOC (pH 5.5): 103.10
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.56
    ACD/KOC (pH 7.4): 103.10
    Polar Surface Area: 78 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 206.1±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.23E-006 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):  4204
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.629E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -7.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8477
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4274
   Biowin6 (MITI Non-Linear Model):   0.2192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0799
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 7.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  2.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.00165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1662 E-12 cm3/molecule-sec
      Half-Life =     1.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  829.5
      Log Koc:  2.919 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.869E+005  hours   (2.446E+004 days)
    Half-Life from Model Lake : 6.403E+006  hours   (2.668E+005 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       0.0311          41.6         1000       
   Water     43              900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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