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3-Methyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Cc1nnc2n1N=C(CS2)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C11H9N5O2S/c1-7-12-13-11-15(7)14-10(6-19-11)8-2-4-9(5-3-8)16(17)18/h2-5H,6H2,1H3
DTSOMYAVZYZUIT-UHFFFAOYSA-N
CSID:541915, http://www.chemspider.com/Chemical-Structure.541915.html (accessed 01:19, Jul 6, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.67 (Adapted Stein & Brown method) Melting Pt (deg C): 175.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-008 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 50.02 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 525.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.170E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -9.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3661 Biowin2 (Non-Linear Model) : 0.0556 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3464 (weeks-months) Biowin4 (Primary Survey Model) : 3.2737 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2004 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2515 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): 0.000347 Pa (2.6E-006 mm Hg) Log Koa (Koawin est ): 12.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00865 Octanol/air (Koa) model: 0.324 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.238 Mackay model : 0.409 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7337 E-12 cm3/molecule-sec Half-Life = 1.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.186 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.175E+004 Log Koc: 4.856 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 = 1.232 (BCF = 17.05) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.619E+008 hours (6.746E+006 days) Half-Life from Model Lake : 1.766E+009 hours (7.359E+007 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 6.98e-005 26.4 1000 Water 15.9 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 1.65e+003 hr
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