Try beta.chemspider
6-(Trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)C(F)(F)F
InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
DMDGGSIALPNSEE-UHFFFAOYSA-N
CSID:3521, http://www.chemspider.com/Chemical-Structure.3521.html (accessed 07:40, Apr 23, 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) = 0.22 Log Kow (Exper. database match) = 0.36 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.65 (Adapted Stein & Brown method) Melting Pt (deg C): 195.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-010 (Modified Grain method) MP (exp database): 270.5 deg C Subcooled liquid VP: 2.38E-007 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): 351.6 log Kow used: 0.36 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 300 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11400 mg/L Wat Sol (Exper. database match) = 300.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.901E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (exp database) Log Kaw used: -8.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1643 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8192 (months ) Biowin4 (Primary Survey Model) : 2.9870 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3428 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2474 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): 3.17E-005 Pa (2.38E-007 mm Hg) Log Koa (Koawin est ): 9.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0945 Octanol/air (Koa) model: 0.000267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.773 Mackay model : 0.883 Octanol/air (Koa) model: 0.0209 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.0767 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.583 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 350.7 Log Koc: 2.545 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: 0.36 (expkow database) Volatilization from Water: Henry LC: 5.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.069E+007 hours (8.622E+005 days) Half-Life from Model Lake : 2.257E+008 hours (9.406E+006 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0207 3.17 1000 Water 48.6 1.44e+003 1000 Soil 51.3 2.88e+003 1000 Sediment 0.0965 1.3e+004 0 Persistence Time: 1.12e+003 hr
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