- Double-bond stereo
(4Z)-4-[(5-Methyl-2-furyl)methylene]-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one
Cc1ccc(o1)/C=C\2/C(=O)SC(=N2)SC
InChI=1S/C10H9NO2S2/c1-6-3-4-7(13-6)5-8-9(12)15-10(11-8)14-2/h3-5H,1-2H3/b8-5-
RYYQSYCYNQWETF-YVMONPNESA-N
CSID:656347, http://www.chemspider.com/Chemical-Structure.656347.html (accessed 09:53, Mar 29, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.53 (Adapted Stein & Brown method) Melting Pt (deg C): 136.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-006 (Modified Grain method) Subcooled liquid VP: 6.65E-005 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): 34.1 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 268.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.691E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -6.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6883 Biowin2 (Non-Linear Model) : 0.5468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5955 (weeks-months) Biowin4 (Primary Survey Model) : 3.4339 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0647 Biowin6 (MITI Non-Linear Model): 0.0222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1204 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): 0.00887 Pa (6.65E-005 mm Hg) Log Koa (Koawin est ): 9.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000338 Octanol/air (Koa) model: 0.000955 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0121 Mackay model : 0.0264 Octanol/air (Koa) model: 0.071 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.5478 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.056 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): 0.0192 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1755 Log Koc: 3.244 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 = 1.915 (BCF = 82.18) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.58E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.733E+004 hours (2389 days) Half-Life from Model Lake : 6.255E+005 hours (2.606E+004 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.048 1.82 1000 Water 15.7 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.896 8.1e+003 0 Persistence Time: 1.27e+003 hr
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