4-Hydroxy-2-methyl-N-(4-methyl-2-pyridinyl)-2H-naphtho[2,1-e][1,2]thiazine-3-carboxamide 1,1-dioxide
Cc1ccnc(c1)NC(=O)C2=C(c3ccc4ccccc4c3S(=O)(=O)N2C)O
InChI=1S/C20H17N3O4S/c1-12-9-10-21-16(11-12)22-20(25)17-18(24)15-8-7-13-5-3-4-6-14(13)19(15)28(26,27)23(17)2/h3-11,24H,1-2H3,(H,21,22,25)
KCXSROUGMNGZKS-UHFFFAOYSA-N
CSID:15518656, http://www.chemspider.com/Chemical-Structure.15518656.html (accessed 14:15, Sep 21, 2023)
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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.85 (Adapted Stein & Brown method) Melting Pt (deg C): 284.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-018 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 0.6941 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.869 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 : 3.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.871E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -17.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8283 Biowin2 (Non-Linear Model) : 0.5353 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1420 (months ) Biowin4 (Primary Survey Model) : 3.5248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0942 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2682 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): 3.81E-013 Pa (2.86E-015 mm Hg) Log Koa (Koawin est ): 22.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E+006 Octanol/air (Koa) model: 3.84E+009 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 = 50.1144 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.561 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 : 2759 Log Koc: 3.441 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 = 2.612 (BCF = 408.9) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 3.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.732E+016 hours (1.555E+015 days) Half-Life from Model Lake : 4.071E+017 hours (1.696E+016 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 9.01e-005 3.68 1000 Water 8.06 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.98 1.3e+004 0 Persistence Time: 3.01e+003 hr
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