3-Isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide
CC(C)N1C(=O)c2ccccc2NS1(=O)=O
InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
ZOMSMJKLGFBRBS-UHFFFAOYSA-N
CSID:2238, http://www.chemspider.com/Chemical-Structure.2238.html (accessed 12:02, Dec 6, 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) = 1.67 Log Kow (Exper. database match) = 2.34 Exper. Ref: Saito,H et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.31 (Adapted Stein & Brown method) Melting Pt (deg C): 173.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-007 (Modified Grain method) MP (exp database): 138 deg C VP (exp database): 3.45E-06 mm Hg at 20 deg C Subcooled liquid VP: 4.52E-005 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 268.6 log Kow used: 2.34 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 500 mg/L (20 deg C) Exper. Ref: SHIU,WY ET AL (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 268.13 mg/L Wat Sol (Exper. database match) = 500.00 Exper. Ref: SHIU,WY ET AL (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-010 atm-m3/mole Group Method: Incomplete Exper Database: 2.18E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.013E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (exp database) Log Kaw used: -7.050 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6332 Biowin2 (Non-Linear Model) : 0.4005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6682 (weeks-months) Biowin4 (Primary Survey Model) : 3.5011 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0197 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1294 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): 0.00603 Pa (4.52E-005 mm Hg) Log Koa (Koawin est ): 9.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000498 Octanol/air (Koa) model: 0.000603 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0177 Mackay model : 0.0383 Octanol/air (Koa) model: 0.046 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.1752 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.51 Log Koc: 1.574 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 = 1.102 (BCF = 12.64) log Kow used: 2.34 (expkow database) Volatilization from Water: Henry LC: 2.18E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.163E+005 hours (1.735E+004 days) Half-Life from Model Lake : 4.542E+006 hours (1.892E+005 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 0.019 4.13 1000 Water 18.5 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.48e+003 hr
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