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- Double-bond stereo
(5Z)-5-{[5-(3,4-Dichlorophenyl)-2-furyl]methylene}-3-propyl-2-thioxo-1,3-thiazolidin-4-one
CCCN1C(=O)/C(=C/c2ccc(o2)c3ccc(c(c3)Cl)Cl)/SC1=S
InChI=1S/C17H13Cl2NO2S2/c1-2-7-20-16(21)15(24-17(20)23)9-11-4-6-14(22-11)10-3-5-12(18)13(19)8-10/h3-6,8-9H,2,7H2,1H3/b15-9-
HOWLVNBKRSTFIL-DHDCSXOGSA-N
CSID:1602914, http://www.chemspider.com/Chemical-Structure.1602914.html (accessed 00:23, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.96 (Adapted Stein & Brown method) Melting Pt (deg C): 244.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-012 (Modified Grain method) Subcooled liquid VP: 4.72E-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): 0.1835 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0145 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]: 5.598E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -7.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.822 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) : -0.1874 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1146 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): 6.29E-008 Pa (4.72E-010 mm Hg) Log Koa (Koawin est ): 12.822 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.7 Octanol/air (Koa) model: 1.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.5470 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.450 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.983E+004 Log Koc: 4.697 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 = 3.117 (BCF = 1308) log Kow used: 4.96 (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: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0441 2.37 1000 Water 8.83 1.44e+003 1000 Soil 66.4 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 2.26e+003 hr
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