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7-Chloro-2-methyl-5-phenyl-5lambda~4~-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine 5-oxide
Cc1nc2n(n1)-c3ccc(cc3S(=N2)(=O)c4ccccc4)Cl
InChI=1S/C15H11ClN4OS/c1-10-17-15-19-22(21,12-5-3-2-4-6-12)14-9-11(16)7-8-13(14)20(15)18-10/h2-9H,1H3
IWWQUVDLAYAHGI-UHFFFAOYSA-N
CSID:113828, http://www.chemspider.com/Chemical-Structure.113828.html (accessed 15:24, Apr 25, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.91 (Adapted Stein & Brown method) Melting Pt (deg C): 201.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-009 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 29.49 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 169.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.096E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6614 Biowin2 (Non-Linear Model) : 0.2377 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2421 (months ) Biowin4 (Primary Survey Model) : 3.2062 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1698 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0299 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): 1.4E-005 Pa (1.05E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.214 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.886 Mackay model : 0.945 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.9556 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.178 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.215830 E-17 cm3/molecule-sec Half-Life = 0.517 Days (at 7E11 mol/cm3) Half-Life = 12.412 Hrs Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.349E+005 Log Koc: 5.130 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 = 1.498 (BCF = 31.47) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 2.1E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.081E+007 hours (2.117E+006 days) Half-Life from Model Lake : 5.543E+008 hours (2.309E+007 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 0.00132 1.98 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.207 1.3e+004 0 Persistence Time: 2.57e+003 hr
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