Try beta.chemspider
- 2 of 2 defined stereocentres
(3aS,6aR)-3-(3-Hydroxyphenyl)-3a-methyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
C[C@]12CS(=O)(=O)C[C@@H]1SC(=S)N2c3cccc(c3)O
InChI=1S/C12H13NO3S3/c1-12-7-19(15,16)6-10(12)18-11(17)13(12)8-3-2-4-9(14)5-8/h2-5,10,14H,6-7H2,1H3/t10-,12-/m0/s1
YRLWHKWDKPOVLN-JQWIXIFHSA-N
CSID:1801273, http://www.chemspider.com/Chemical-Structure.1801273.html (accessed 06:32, May 13, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
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
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