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3-Methyl-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide
CN1C(=O)c2ccccc2NS1(=O)=O
InChI=1S/C8H8N2O3S/c1-10-8(11)6-4-2-3-5-7(6)9-14(10,12)13/h2-5,9H,1H3
UYQCNKJNSGSECZ-UHFFFAOYSA-N
CSID:15821, http://www.chemspider.com/Chemical-Structure.15821.html (accessed 06:16, Jun 1, 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.10 (Adapted Stein & Brown method) Melting Pt (deg C): 165.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-007 (Modified Grain method) Subcooled liquid VP: 8.74E-006 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): 8472 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1675.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -8.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6465 Biowin2 (Non-Linear Model) : 0.4988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7302 (weeks-months) Biowin4 (Primary Survey Model) : 3.5415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1141 Biowin6 (MITI Non-Linear Model): 0.0431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3748 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): 0.00117 Pa (8.74E-006 mm Hg) Log Koa (Koawin est ): 9.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00257 Octanol/air (Koa) model: 0.000305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0851 Mackay model : 0.171 Octanol/air (Koa) model: 0.0239 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.4442 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.357 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.3 Log Koc: 1.090 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 = 0.500 (BCF = 3.162) log Kow used: 0.76 (estimated) Volatilization from Water: Henry LC: 1.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.548E+006 hours (3.145E+005 days) Half-Life from Model Lake : 8.234E+007 hours (3.431E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00168 4.72 1000 Water 42.9 900 1000 Soil 57 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.02e+003 hr
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