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- Double-bond stereo
(3Z)-1-Benzyl-3-[3-(2,3-dimethylphenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1,3-dihydro-2H-indol-2-one
Cc1cccc(c1C)N2C(=O)/C(=C/3\c4ccccc4N(C3=O)Cc5ccccc5)/SC2=S
InChI=1S/C26H20N2O2S2/c1-16-9-8-14-20(17(16)2)28-25(30)23(32-26(28)31)22-19-12-6-7-13-21(19)27(24(22)29)15-18-10-4-3-5-11-18/h3-14H,15H2,1-2H3/b23-22-
AJYCVHIHKFDTNP-FCQUAONHSA-N
CSID:4594709, http://www.chemspider.com/Chemical-Structure.4594709.html (accessed 23:05, May 4, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.24 (Adapted Stein & Brown method) Melting Pt (deg C): 309.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-017 (Modified Grain method) Subcooled liquid VP: 1E-013 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): 0.05148 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.480E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -9.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1879 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9541 (months ) Biowin4 (Primary Survey Model) : 3.4677 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2671 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9775 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): 1.33E-011 Pa (1E-013 mm Hg) Log Koa (Koawin est ): 14.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+005 Octanol/air (Koa) model: 112 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 = 75.5306 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.699 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 : 1.678E+005 Log Koc: 5.225 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 = 3.285 (BCF = 1928) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 8.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.541E+008 hours (6.42E+006 days) Half-Life from Model Lake : 1.681E+009 hours (7.003E+007 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.0443 2.7 1000 Water 7.35 1.44e+003 1000 Soil 59.6 2.88e+003 1000 Sediment 33 1.3e+004 0 Persistence Time: 2.53e+003 hr
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