ChemSpider 2D Image | Tetrahydro-2H-thiopyran-3-carboxylic acid 1,1-dioxide | C6H10O4S

Tetrahydro-2H-thiopyran-3-carboxylic acid 1,1-dioxide

  • Molecular FormulaC6H10O4S
  • Average mass178.206 Da
  • Monoisotopic mass178.029984 Da
  • ChemSpider ID19459719

More details:

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

167011-35-0 [RN]
2H-Thiopyran-3-carboxylic acid, tetrahydro-, 1,1-dioxide [ACD/Index Name]
Acide 1,1-dioxyde de tétrahydro-2H-thiopyrane-3-carboxylique [French] [ACD/IUPAC Name]
Tetrahydro-2H-thiopyran-3-carbonsäure-1,1-dioxid [German] [ACD/IUPAC Name]
Tetrahydro-2H-thiopyran-3-carboxylic acid 1,1-dioxide [ACD/IUPAC Name]
[167011-35-0] [RN]
1,1-Dioxo-1λ6-thiane-3-carboxylic acid
1,1-dioxo-1λ6-thiane-3-carboxylic acid
1,1-dioxothiane-3-carboxylic acid
MFCD17078847 [MDL number]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 456.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±6.0 kJ/mol
    Flash Point: 230.0±26.8 °C
    Index of Refraction: 1.522
    Molar Refractivity: 38.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.00
    ACD/LogD (pH 5.5): -2.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 80 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 125.3±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000431 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):  4.228e+005
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -8.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7354
   Biowin2 (Non-Linear Model)     :   0.7542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4545
   Biowin6 (MITI Non-Linear Model):   0.3390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5823
 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):  0.0575 Pa (0.000431 mm Hg)
  Log Koa (Koawin est  ): 8.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-005 
       Octanol/air (Koa) model:  3.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00188 
       Mackay model           :  0.00416 
       Octanol/air (Koa) model:  0.00275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4690 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00302 (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]:
    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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+007  hours   (6.799E+005 days)
    Half-Life from Model Lake :  1.78E+008  hours   (7.417E+006 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       0.00113         10.9         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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