ChemSpider 2D Image | MFCD01632378 | C11H12O5S

MFCD01632378

  • Molecular FormulaC11H12O5S
  • Average mass256.275 Da
  • Monoisotopic mass256.040558 Da
  • ChemSpider ID513569

More details:

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

2(3H)-Benzofuranone, 3,3-dimethyl-5-[(methylsulfonyl)oxy]- [ACD/Index Name]
2(3H)-Benzofuranone, 5-hydroxy-3,3-dimethyl-, methanesulfonate
2,3-Dihydro-3,3-methyl-2-oxo-5-benzofuranyl methyl sulfonate
26244-33-7 [RN]
3,3-Dimethyl-2-oxo-2,3-dihydro-1-benzofur-5-ylmethansulfonat
3,3-Dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl methanesulfonate [ACD/IUPAC Name]
3,3-Dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl-methansulfonat [German] [ACD/IUPAC Name]
3,3-Dimethyl-2-oxo-2,3-dihydrobenzofurane-5-yl methane sulfonate
Ethofumesate metabolite
Ethofumesate-2-keto
More...

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

NC 9607 [DBID]
33888_RIEDEL [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 396.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.8±27.9 °C
Index of Refraction: 1.549
Molar Refractivity: 60.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.46
ACD/KOC (pH 5.5): 146.65
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.46
ACD/KOC (pH 7.4): 146.65
Polar Surface Area: 78 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 189.5±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-007  (Modified Grain method)
    Subcooled liquid VP: 8.74E-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):  1.764e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6018.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.749E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -4.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6158
   Biowin2 (Non-Linear Model)     :   0.8489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3809
   Biowin6 (MITI Non-Linear Model):   0.1320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2144
 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):  0.00117 Pa (8.74E-006 mm Hg)
  Log Koa (Koawin est  ): 4.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  2.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0851 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  1.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.2206 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.6
      Log Koc:  2.291 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2528  hours   (105.3 days)
    Half-Life from Model Lake : 2.771E+004  hours   (1155 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.105           1.13         1000       
   Water     54.2            900          1000       
   Soil      45.5            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 559 hr

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