ChemSpider 2D Image | MFCD00022543 | C6H10O4S

MFCD00022543

  • Molecular FormulaC6H10O4S
  • Average mass178.206 Da
  • Monoisotopic mass178.029984 Da
  • ChemSpider ID4211942

More details:

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

1,1-dioxidotetrahydro-3-thienyl acetate
1,1-Dioxidotetrahydro-3-thiophenyl acetate [ACD/IUPAC Name]
1,1-Dioxidotetrahydro-3-thiophenyl-acetat [German] [ACD/IUPAC Name]
1,1-Dioxidotetrahydrothiophen-3-yl acetate
20627-68-3 [RN]
3-Thiopheneol, tetrahydro-, acetate, 1,1-dioxide [ACD/Index Name]
Acétate de 1,1-dioxydotétrahydro-3-thiophényle [French] [ACD/IUPAC Name]
MFCD00022543
Thiophene-3-ol, tetrahydro-, 3-acetate, 1,1-dioxide
(1,1-dioxothiolan-3-yl) acetate
More...

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

ChemDiv3_004021 [DBID]
EU-0013361 [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: 338.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 158.6±25.9 °C
    Index of Refraction: 1.488
    Molar Refractivity: 38.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.94
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.90
    ACD/LogD (pH 7.4): -0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.90
    Polar Surface Area: 69 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 44.2±5.0 dyne/cm
    Molar Volume: 133.4±5.0 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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00434  (Modified Grain method)
    Subcooled liquid VP: 0.00915 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):  2.547e+005
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9498e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.995E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8369
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9456  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5978
   Biowin6 (MITI Non-Linear Model):   0.6051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6078
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.22 Pa (0.00915 mm Hg)
  Log Koa (Koawin est  ): 5.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-006 
       Octanol/air (Koa) model:  8.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.88E-005 
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  7.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4218 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.796E+004  hours   (2832 days)
    Half-Life from Model Lake : 7.415E+005  hours   (3.09E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.239           16.6         1000       
   Water     40              360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0732          3.24e+003    0          
     Persistence Time: 535 hr

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