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- Double-bond stereo
N-(1,3-Benzodioxol-5-yl)-2-{(5Z)-5-[(1,2-dimethyl-1H-indol-3-yl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetamide
Cc1c(c2ccccc2n1C)/C=C\3/C(=O)N(C(=O)S3)CC(=O)Nc4ccc5c(c4)OCO5
InChI=1S/C23H19N3O5S/c1-13-16(15-5-3-4-6-17(15)25(13)2)10-20-22(28)26(23(29)32-20)11-21(27)24-14-7-8-18-19(9-14)31-12-30-18/h3-10H,11-12H2,1-2H3,(H,24,27)/b20-10-
XQGRXDCOLAMDRJ-JMIUGGIZSA-N
CSID:1034015, http://www.chemspider.com/Chemical-Structure.1034015.html (accessed 14:19, Apr 26, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 749.52 (Adapted Stein & Brown method) Melting Pt (deg C): 329.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-018 (Modified Grain method) Subcooled liquid VP: 7.74E-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): 20.72 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 401.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.992E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -14.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1037 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0595 (months ) Biowin4 (Primary Survey Model) : 3.3167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3269 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4675 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): 1.03E-012 Pa (7.74E-015 mm Hg) Log Koa (Koawin est ): 16.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E+006 Octanol/air (Koa) model: 7.71E+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 = 469.8246 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.391 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.285000 E-17 cm3/molecule-sec Half-Life = 0.157 Days (at 7E11 mol/cm3) Half-Life = 3.775 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 : 1515 Log Koc: 3.180 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 = 0.977 (BCF = 9.489) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 1.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.052E+013 hours (4.383E+011 days) Half-Life from Model Lake : 1.148E+014 hours (4.782E+012 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.0173 0.477 1000 Water 25.3 1.44e+003 1000 Soil 74.6 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 1.24e+003 hr
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