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4-Hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
YYUAYBYLJSNDCX-UHFFFAOYSA-N
CSID:10442695, http://www.chemspider.com/Chemical-Structure.10442695.html (accessed 22:01, Jun 15, 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) = 1.97 Log Kow (Exper. database match) = 2.83 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.80 (Adapted Stein & Brown method) Melting Pt (deg C): 241.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-015 (Modified Grain method) Subcooled liquid VP: 2.15E-012 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): 29.07 log Kow used: 2.83 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1792 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 : 2.57E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.466E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (exp database) Log Kaw used: -15.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0115 Biowin2 (Non-Linear Model) : 0.9330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4890 (weeks-months) Biowin4 (Primary Survey Model) : 3.6303 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0852 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5275 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): 2.87E-010 Pa (2.15E-012 mm Hg) Log Koa (Koawin est ): 18.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+004 Octanol/air (Koa) model: 1.58E+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 = 224.6408 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 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 : 131.9 Log Koc: 2.120 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 = 1.479 (BCF = 30.14) log Kow used: 2.83 (expkow database) Volatilization from Water: Henry LC: 2.57E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.172E+014 hours (1.738E+013 days) Half-Life from Model Lake : 4.551E+015 hours (1.896E+014 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 1.34e-005 1.05 1000 Water 13.6 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.214 8.1e+003 0 Persistence Time: 1.75e+003 hr
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