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- Double-bond stereo
Methyl (3-{(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-1H-indol-1-yl)acetate
COC(=O)Cn1cc(c2c1cccc2)/C=C/3\C(=O)N(C(=O)S3)CC(=O)OC
InChI=1S/C18H16N2O6S/c1-25-15(21)9-19-8-11(12-5-3-4-6-13(12)19)7-14-17(23)20(18(24)27-14)10-16(22)26-2/h3-8H,9-10H2,1-2H3/b14-7+
BLUCSISAWVJVMZ-VGOFMYFVSA-N
CSID:1038433, http://www.chemspider.com/Chemical-Structure.1038433.html (accessed 15:13, Jun 14, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.93 (Adapted Stein & Brown method) Melting Pt (deg C): 252.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-013 (Modified Grain method) Subcooled liquid VP: 1.72E-010 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): 52.98 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 151.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.479E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -11.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9110 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6213 (weeks-months) Biowin4 (Primary Survey Model) : 3.7453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3911 Biowin6 (MITI Non-Linear Model): 0.0939 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5219 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): 2.29E-008 Pa (1.72E-010 mm Hg) Log Koa (Koawin est ): 13.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 131 Octanol/air (Koa) model: 9.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.0109 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.679 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 : 841.8 Log Koc: 2.925 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.223E-001 L/mol-sec Kb Half-Life at pH 8: 9.755 days Kb Half-Life at pH 7: 97.551 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.953 (BCF = 8.98) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 9.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.269E+010 hours (5.289E+008 days) Half-Life from Model Lake : 1.385E+011 hours (5.77E+009 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.00656 1.23 1000 Water 21.2 900 1000 Soil 78.7 1.8e+003 1000 Sediment 0.099 8.1e+003 0 Persistence Time: 1.4e+003 hr
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