ChemSpider 2D Image | Isothiochroman-4-one, 2,2-dioxide | C9H8O3S

Isothiochroman-4-one, 2,2-dioxide

  • Molecular FormulaC9H8O3S
  • Average mass196.223 Da
  • Monoisotopic mass196.019409 Da
  • ChemSpider ID507044

More details:

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

1H-2-Benzothiopyran-4(3H)-one, 2,2-dioxide [ACD/Index Name]
1H-Isothiochromen-4(3H)-on-2,2-dioxid [German] [ACD/IUPAC Name]
1H-Isothiochromen-4(3H)-one 2,2-dioxide [ACD/IUPAC Name]
2,2-Dioxyde de -1H-isothiochromén-4(3H)-one [French] [ACD/IUPAC Name]
Isothiochroman-4-one, 2,2-dioxide
16723-58-3 [RN]
2,2-dioxo-1H-isothiochromen-4-one
3,4-dihydro-1H-2λ6-benzothiopyran-2,2,4-trione
AC1LBIKM
AG-K-97793
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: 457.3±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 318.4±18.3 °C
    Index of Refraction: 1.598
    Molar Refractivity: 47.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.43
    ACD/KOC (pH 5.5): 44.93
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.43
    ACD/KOC (pH 7.4): 44.93
    Polar Surface Area: 60 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 139.3±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  2.169e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.345E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -7.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6610
   Biowin2 (Non-Linear Model)     :   0.4426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2430
   Biowin6 (MITI Non-Linear Model):   0.1528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0649
 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):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 8.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  4.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.00376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1658 E-12 cm3/molecule-sec
      Half-Life =     0.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.34
      Log Koc:  1.616 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.689E+006  hours   (1.12E+005 days)
    Half-Life from Model Lake : 2.933E+007  hours   (1.222E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00419         15           1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 991 hr

    Click to predict properties on the Chemicalize site


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