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

3-(3-Hydroxyphenyl)-3a-methyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide

  • Molecular FormulaC12H13NO3S3
  • Average mass315.431 Da
  • Monoisotopic mass315.005768 Da
  • ChemSpider ID2973092

More details:

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

3-(3-Hydroxyphenyl)-3a-methyltetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-thion-5,5-dioxid [German] [ACD/IUPAC Name]
3-(3-Hydroxyphenyl)-3a-methyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide [ACD/IUPAC Name]
5,5-Dioxyde de 3-(3-hydroxyphényl)-3a-méthyltétrahydrothiéno[3,4-d][1,3]thiazole-2(3H)-thione [French] [ACD/IUPAC Name]
Thieno[3,4-d]thiazole-2(3H)-thione, tetrahydro-3-(3-hydroxyphenyl)-3a-methyl-, 5,5-dioxide [ACD/Index Name]
(3aR,6aS)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
4-(3-hydroxyphenyl)-3a-methyl-5-thioxo-1,3,4,6,3a,6a-hexahydro-2,6-dithia-4-az apentalene-2,2-dione
4-(3-hydroxyphenyl)-3a-methyl-5-thioxo-1,3,4,6,3a,6a-hexahydro-2,6-dithia-4-azapentalene-2,2-dione
507458-74-4 [RN]
AC1MW45S
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 580.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 304.6±32.9 °C
    Index of Refraction: 1.757
    Molar Refractivity: 79.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.19
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 3.48
    ACD/KOC (pH 5.5): 84.98
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 3.41
    ACD/KOC (pH 7.4): 83.26
    Polar Surface Area: 123 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 90.3±5.0 dyne/cm
    Molar Volume: 194.5±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-011  (Modified Grain method)
    Subcooled liquid VP: 6.36E-009 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):  5.31e+004
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3912e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.651E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -10.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6088
   Biowin2 (Non-Linear Model)     :   0.2183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0793
 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):  8.48E-007 Pa (6.36E-009 mm Hg)
  Log Koa (Koawin est  ): 10.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  0.00491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.8542 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.9
      Log Koc:  2.316 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+009  hours   (5.239E+007 days)
    Half-Life from Model Lake : 1.372E+010  hours   (5.715E+008 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       0.00216         1.15         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 964 hr

    Click to predict properties on the Chemicalize site


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