ChemSpider 2D Image | 1,1-Dioxoisothiazolidine | C3H7NO2S

1,1-Dioxoisothiazolidine

  • Molecular FormulaC3H7NO2S
  • Average mass121.158 Da
  • Monoisotopic mass121.019745 Da
  • ChemSpider ID557378

More details:






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

1,1-dioxo-isothiazolidine
1,1-Dioxoisothiazolidine
1,1-Dioxyde de 1,2-thiazolidine [French] [ACD/IUPAC Name]
1,2-Thiazolidin-1,1-dioxid [German] [ACD/IUPAC Name]
1,2-Thiazolidine 1,1-dioxide [ACD/IUPAC Name]
isothiazolidine 1,1-dioxide
Isothiazolidine, 1,1-dioxide [ACD/Index Name]
MFCD09802220 [MDL number]
[5908-62-3]
1,1-Dioxoisothiazolidine?
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 224.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 89.3±22.6 °C
Index of Refraction: 1.489
Molar Refractivity: 26.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.02
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.01
Polar Surface Area: 55 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 91.3±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0482  (Modified Grain method)
    Subcooled liquid VP: 0.0755 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):  1.559e+005
       log Kow used: -0.23 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.928E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -3.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6899
   Biowin2 (Non-Linear Model)     :   0.7839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9314  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4109
   Biowin6 (MITI Non-Linear Model):   0.4348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  10.1 Pa (0.0755 mm Hg)
  Log Koa (Koawin est  ): 3.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-007 
       Octanol/air (Koa) model:  1.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4770 E-12 cm3/molecule-sec
      Half-Life =     0.794 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.17
      Log Koc:  1.305 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        238  hours   (9.919 days)
    Half-Life from Model Lake :       2689  hours   (112 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.27            19           1000       
   Water     47.3            360          1000       
   Soil      50.3            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 342 hr




                    

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