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- Double-bond stereo
(5Z)-3-Benzyl-5-(1-ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-1,3-thiazolidine-2,4-dione
CCN1c2ccccc2/C(=C/3\C(=O)N(C(=O)S3)Cc4ccccc4)/C1=O
InChI=1S/C20H16N2O3S/c1-2-21-15-11-7-6-10-14(15)16(18(21)23)17-19(24)22(20(25)26-17)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/b17-16-
KMJHXBOWEHPDFL-MSUUIHNZSA-N
CSID:1278788, http://www.chemspider.com/Chemical-Structure.1278788.html (accessed 10:21, Apr 24, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.56 (Adapted Stein & Brown method) Melting Pt (deg C): 270.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-014 (Modified Grain method) Subcooled liquid VP: 1.68E-011 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): 4.567 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Acrylamides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.486E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -11.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9123 Biowin2 (Non-Linear Model) : 0.9109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3616 (weeks-months) Biowin4 (Primary Survey Model) : 3.5323 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1773 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4334 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): 2.24E-009 Pa (1.68E-011 mm Hg) Log Koa (Koawin est ): 14.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E+003 Octanol/air (Koa) model: 185 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 = 49.7196 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.582 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 : 4544 Log Koc: 3.657 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 = 2.046 (BCF = 111) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 1.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.237E+009 hours (3.849E+008 days) Half-Life from Model Lake : 1.008E+011 hours (4.199E+009 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.0525 3.7 1000 Water 13.6 900 1000 Soil 85.1 1.8e+003 1000 Sediment 1.17 8.1e+003 0 Persistence Time: 1.48e+003 hr
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