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4-Hydroxy-2-methyl-N-(1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
CN1C(=C(c2ccccc2S1(=O)=O)O)C(=O)Nc3nccs3
InChI=1S/C13H11N3O4S2/c1-16-10(12(18)15-13-14-6-7-21-13)11(17)8-4-2-3-5-9(8)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
SYCHUQUJURZQMO-UHFFFAOYSA-N
CSID:10442340, http://www.chemspider.com/Chemical-Structure.10442340.html (accessed 02:48, May 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) = 2.96 Log Kow (Exper. database match) = 1.64 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.08 (Adapted Stein & Brown method) Melting Pt (deg C): 248.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-015 (Modified Grain method) Subcooled liquid VP: 7.71E-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): 293.4 log Kow used: 1.64 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1381.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.342E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (exp database) Log Kaw used: -17.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9558 Biowin2 (Non-Linear Model) : 0.8836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5594 (weeks-months) Biowin4 (Primary Survey Model) : 3.6959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0460 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2512 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-010 Pa (7.71E-013 mm Hg) Log Koa (Koawin est ): 18.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.92E+004 Octanol/air (Koa) model: 1.67E+006 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 = 55.5254 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.312 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 : 81.46 Log Koc: 1.911 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 = 0.563 (BCF = 3.654) log Kow used: 1.64 (expkow database) Volatilization from Water: Henry LC: 1.57E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.85E+015 hours (2.854E+014 days) Half-Life from Model Lake : 7.472E+016 hours (3.113E+015 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 3.31e-006 3.42 1000 Water 30.1 900 1000 Soil 69.8 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.25e+003 hr
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