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- Double-bond stereo
(5Z)-3-(2-Methylphenyl)-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one
Cc1ccccc1N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S
InChI=1S/C19H15NOS2/c1-14-8-5-6-12-16(14)20-18(21)17(23-19(20)22)13-7-11-15-9-3-2-4-10-15/h2-13H,1H3/b11-7+,17-13-
UYZLENPCNZVWQZ-DNZSEPECSA-N
CSID:1270103, http://www.chemspider.com/Chemical-Structure.1270103.html (accessed 23:09, Apr 25, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.21 (Adapted Stein & Brown method) Melting Pt (deg C): 231.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-011 (Modified Grain method) Subcooled liquid VP: 2.45E-009 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): 1.638 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.958E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -6.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9798 Biowin2 (Non-Linear Model) : 0.9639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3464 (weeks-months) Biowin4 (Primary Survey Model) : 3.5027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0312 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9648 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): 3.27E-007 Pa (2.45E-009 mm Hg) Log Koa (Koawin est ): 10.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18 Octanol/air (Koa) model: 0.00773 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.382 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.3900 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.503 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7438 Log Koc: 3.871 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 = 2.594 (BCF = 392.6) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.48E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.267E+004 hours (3028 days) Half-Life from Model Lake : 7.93E+005 hours (3.304E+004 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.0549 1.46 1000 Water 15.7 900 1000 Soil 77.1 1.8e+003 1000 Sediment 7.12 8.1e+003 0 Persistence Time: 1.18e+003 hr
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