- 1 of 1 defined stereocentres
(3R)-3-Benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
c1ccc(cc1)C[C@@H]2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)C(F)(F)F
InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m1/s1
HDWIHXWEUNVBIY-CQSZACIVSA-N
CSID:8020799, http://www.chemspider.com/Chemical-Structure.8020799.html (accessed 02:11, Oct 3, 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) = 1.82 Log Kow (Exper. database match) = 1.89 Exper. Ref: Berthod,A et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.04 (Adapted Stein & Brown method) Melting Pt (deg C): 238.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-012 (Modified Grain method) MP (exp database): 221-223 deg C Subcooled liquid VP: 1.08E-009 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): 4.873 log Kow used: 1.89 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 108 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.123 mg/L Wat Sol (Exper. database match) = 108.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.865E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (exp database) Log Kaw used: -9.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0245 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5672 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7933 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6328 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0261 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): 1.44E-007 Pa (1.08E-009 mm Hg) Log Koa (Koawin est ): 11.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.8 Octanol/air (Koa) model: 0.0845 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.871 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.6714 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.394E+004 Log Koc: 4.379 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 = 0.755 (BCF = 5.692) log Kow used: 1.89 (expkow database) Volatilization from Water: Henry LC: 5.51E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.181E+008 hours (9.089E+006 days) Half-Life from Model Lake : 2.38E+009 hours (9.915E+007 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.0134 1.21 1000 Water 28.5 4.32e+003 1000 Soil 71.4 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 2.15e+003 hr
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