5-Methyl-3-(2-pyridinyl)-2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide
CN1c2c(oc(=O)n(c2=O)c3ccccn3)-c4ccccc4S1(=O)=O
InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3
OEHFRZLKGRKFAS-UHFFFAOYSA-N
CSID:59108, http://www.chemspider.com/Chemical-Structure.59108.html (accessed 05:18, Mar 29, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.29 (Adapted Stein & Brown method) Melting Pt (deg C): 258.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-013 (Modified Grain method) Subcooled liquid VP: 8.68E-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): 44.44 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1218.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.613E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -10.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4229 Biowin2 (Non-Linear Model) : 0.0240 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1953 (months ) Biowin4 (Primary Survey Model) : 3.3134 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3183 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6341 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): 1.16E-008 Pa (8.68E-011 mm Hg) Log Koa (Koawin est ): 13.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 259 Octanol/air (Koa) model: 3.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.1129 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.734 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 : 1596 Log Koc: 3.203 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 = 1.193 (BCF = 15.61) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 4.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.482E+009 hours (1.034E+008 days) Half-Life from Model Lake : 2.707E+010 hours (1.128E+009 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.0348 5.5 1000 Water 16.3 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 0.13 1.3e+004 0 Persistence Time: 2.04e+003 hr
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