ChemSpider 2D Image | 3-(4-Methoxyphenyl)tetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide | C12H13NO3S3

3-(4-Methoxyphenyl)tetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide

  • Molecular FormulaC12H13NO3S3
  • Average mass315.431 Da
  • Monoisotopic mass315.005768 Da
  • ChemSpider ID3044650

More details:

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

3-(4-Methoxyphenyl)tetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-thion-5,5-dioxid [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)tetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide [ACD/IUPAC Name]
5,5-Dioxyde de 3-(4-méthoxyphényl)tétrahydrothiéno[3,4-d][1,3]thiazole-2(3H)-thione [French] [ACD/IUPAC Name]
Thieno[3,4-d]thiazole-2(3H)-thione, tetrahydro-3-(4-methoxyphenyl)-, 5,5-dioxide [ACD/Index Name]
(3aR,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
326908-94-5 [RN]
4-(4-methoxyphenyl)-5-thioxo-1,3,4,6,3a,6a-hexahydro-2,6-dithia-4-azapentalene -2,2-dione
4-(4-methoxyphenyl)-5-thioxo-1,3,4,6,3a,6a-hexahydro-2,6-dithia-4-azapentalene-2,2-dione
AC1MXMSU
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 562.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.7±32.9 °C
    Index of Refraction: 1.716
    Molar Refractivity: 80.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.61
    ACD/KOC (pH 5.5): 119.54
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.61
    ACD/KOC (pH 7.4): 119.54
    Polar Surface Area: 112 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 78.0±5.0 dyne/cm
    Molar Volume: 203.4±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-007 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):  4665
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.539E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -7.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8088
   Biowin2 (Non-Linear Model)     :   0.8566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0231
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3917
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 8.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  4.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.00332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.3278 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.81
      Log Koc:  1.769 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.937E+006  hours   (1.224E+005 days)
    Half-Life from Model Lake : 3.204E+007  hours   (1.335E+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       0.0353          1.59         1000       
   Water     46.9            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0922          8.1e+003     0          
     Persistence Time: 840 hr

    Click to predict properties on the Chemicalize site


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