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4-Hydroxy-3-(4-methylbenzyl)-4-(2-methyl-2-propanyl)-1,3-thiazolidine-2-thione
Cc1ccc(cc1)CN2C(=S)SCC2(C(C)(C)C)O
InChI=1S/C15H21NOS2/c1-11-5-7-12(8-6-11)9-16-13(18)19-10-15(16,17)14(2,3)4/h5-8,17H,9-10H2,1-4H3
XYHXGILPJFQDGB-UHFFFAOYSA-N
CSID:494919, http://www.chemspider.com/Chemical-Structure.494919.html (accessed 06:21, Aug 4, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.37 (Adapted Stein & Brown method) Melting Pt (deg C): 180.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-010 (Modified Grain method) Subcooled liquid VP: 2.35E-008 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): 14.51 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2301.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.530E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -6.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3732 Biowin2 (Non-Linear Model) : 0.0454 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0004 (months ) Biowin4 (Primary Survey Model) : 3.2397 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0355 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9519 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): 3.13E-006 Pa (2.35E-008 mm Hg) Log Koa (Koawin est ): 9.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.957 Octanol/air (Koa) model: 0.00166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.0832 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 252.2 Log Koc: 2.402 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 = 1.963 (BCF = 91.91) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 1.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.677E+004 hours (4032 days) Half-Life from Model Lake : 1.056E+006 hours (4.399E+004 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.0612 2.54 1000 Water 13.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 1.06 1.3e+004 0 Persistence Time: 1.72e+003 hr
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