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- Double-bond stereo
(5Z)-5-[(5-Methyl-2-furyl)methylene]-3-(2-methylphenyl)-2-thioxo-1,3-thiazolidin-4-one
Cc1ccccc1N2C(=O)/C(=C/c3ccc(o3)C)/SC2=S
InChI=1S/C16H13NO2S2/c1-10-5-3-4-6-13(10)17-15(18)14(21-16(17)20)9-12-8-7-11(2)19-12/h3-9H,1-2H3/b14-9-
UJBNLZXUYHIVMN-ZROIWOOFSA-N
CSID:1717002, http://www.chemspider.com/Chemical-Structure.1717002.html (accessed 00:59, May 3, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.88 (Adapted Stein & Brown method) Melting Pt (deg C): 215.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-010 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 11.79 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 203.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.442E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -6.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9169 Biowin2 (Non-Linear Model) : 0.9149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2983 (weeks-months) Biowin4 (Primary Survey Model) : 3.4611 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0389 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1214 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): 2.6E-006 Pa (1.95E-008 mm Hg) Log Koa (Koawin est ): 9.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15 Octanol/air (Koa) model: 0.00125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 0.0911 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.0098 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.873 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1920 Log Koc: 3.283 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 = 1.939 (BCF = 86.95) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 1.29E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.061E+004 hours (3359 days) Half-Life from Model Lake : 8.795E+005 hours (3.665E+004 days) Removal In Wastewater Treatment: Total removal: 11.54 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.0616 1.54 1000 Water 17.6 900 1000 Soil 81.3 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.1e+003 hr
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