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- Double-bond stereo
N-(4-Chlorophenyl)-2-[(5Z)-4-oxo-5-(3-phenoxybenzylidene)-2-thioxo-1,3-thiazolidin-3-yl]acetamide
c1ccc(cc1)Oc2cccc(c2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)Nc4ccc(cc4)Cl
InChI=1S/C24H17ClN2O3S2/c25-17-9-11-18(12-10-17)26-22(28)15-27-23(29)21(32-24(27)31)14-16-5-4-8-20(13-16)30-19-6-2-1-3-7-19/h1-14H,15H2,(H,26,28)/b21-14-
FHRVKJPVIMDLIY-STZFKDTASA-N
CSID:11810734, http://www.chemspider.com/Chemical-Structure.11810734.html (accessed 05:06, May 2, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 737.17 (Adapted Stein & Brown method) Melting Pt (deg C): 323.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-018 (Modified Grain method) Subcooled liquid VP: 1.67E-014 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): 0.1309 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.599 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.462E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -11.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0164 Biowin2 (Non-Linear Model) : 0.9732 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7851 (months ) Biowin4 (Primary Survey Model) : 3.4813 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1017 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5939 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): 2.23E-012 Pa (1.67E-014 mm Hg) Log Koa (Koawin est ): 15.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+006 Octanol/air (Koa) model: 1.03E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.1587 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.032 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 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 : 3.841E+004 Log Koc: 4.584 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 = 2.780 (BCF = 602.7) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 1.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.619E+009 hours (2.758E+008 days) Half-Life from Model Lake : 7.221E+010 hours (3.009E+009 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.0644 3.1 1000 Water 11.1 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 1.97e+003 hr
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