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- Double-bond stereo
2-[(3Z)-3-(3-Ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1H-indol-1-yl]-N-(4-methoxyphenyl)acetamide
CCN1C(=O)/C(=C/2\c3ccccc3N(C2=O)CC(=O)Nc4ccc(cc4)OC)/SC1=S
InChI=1S/C22H19N3O4S2/c1-3-24-21(28)19(31-22(24)30)18-15-6-4-5-7-16(15)25(20(18)27)12-17(26)23-13-8-10-14(29-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,23,26)/b19-18-
YWINZFBCTNIGOU-HNENSFHCSA-N
CSID:4600714, http://www.chemspider.com/Chemical-Structure.4600714.html (accessed 23:53, Jul 6, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.59 (Adapted Stein & Brown method) Melting Pt (deg C): 331.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-018 (Modified Grain method) Subcooled liquid VP: 5.3E-015 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): 41.03 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 323.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.560E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -15.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2940 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9762 (months ) Biowin4 (Primary Survey Model) : 3.8868 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1034 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5601 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): 7.07E-013 Pa (5.3E-015 mm Hg) Log Koa (Koawin est ): 17.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E+006 Octanol/air (Koa) model: 8.2E+004 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 = 60.7960 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.111 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 : 1.498E+004 Log Koc: 4.176 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 = 0.687 (BCF = 4.859) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 4.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.699E+014 hours (1.125E+013 days) Half-Life from Model Lake : 2.944E+015 hours (1.227E+014 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.0151 3.19 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.59e+003 hr
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