Try beta.chemspider
- Double-bond stereo
(5E)-5-{[5-(3,4-Dichlorophenyl)-2-furyl]methylene}-3-isopropyl-2-thioxo-1,3-thiazolidin-4-one
CC(C)N1C(=O)/C(=C\c2ccc(o2)c3ccc(c(c3)Cl)Cl)/SC1=S
InChI=1S/C17H13Cl2NO2S2/c1-9(2)20-16(21)15(24-17(20)23)8-11-4-6-14(22-11)10-3-5-12(18)13(19)7-10/h3-9H,1-2H3/b15-8+
QQHFCKJYZVHMTH-OVCLIPMQSA-N
CSID:1465633, http://www.chemspider.com/Chemical-Structure.1465633.html (accessed 00:12, Jul 7, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.97 (Adapted Stein & Brown method) Melting Pt (deg C): 241.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-012 (Modified Grain method) Subcooled liquid VP: 7.16E-010 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): 0.212 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0519 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.035E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -7.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4032 Biowin2 (Non-Linear Model) : 0.0182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8515 (months ) Biowin4 (Primary Survey Model) : 3.1478 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3365 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4120 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): 9.55E-008 Pa (7.16E-010 mm Hg) Log Koa (Koawin est ): 12.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.4 Octanol/air (Koa) model: 1.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.8093 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.413 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.263E+004 Log Koc: 4.630 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 = 3.060 (BCF = 1148) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 3.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.478E+006 hours (1.449E+005 days) Half-Life from Model Lake : 3.794E+007 hours (1.581E+006 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.0446 2.33 1000 Water 9.32 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 21.8 1.3e+004 0 Persistence Time: 2.19e+003 hr
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