4-(2,3-Dihydro-1,2,3,4-thiatriazol-5-ylimino)-2,5-cyclohexadien-1-one
C1=CC(=O)C=CC1=NC2=NNNS2
InChI=1S/C7H6N4OS/c12-6-3-1-5(2-4-6)8-7-9-10-11-13-7/h1-4,10-11H
AAVJJVBQARSXFC-UHFFFAOYSA-N
CSID:4522376, http://www.chemspider.com/Chemical-Structure.4522376.html (accessed 02:39, Nov 29, 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) = -0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.36 (Adapted Stein & Brown method) Melting Pt (deg C): 163.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-007 (Modified Grain method) Subcooled liquid VP: 1.08E-005 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): 1.454e+005 log Kow used: -0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.100E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (KowWin est) Log Kaw used: -10.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6619 Biowin2 (Non-Linear Model) : 0.4496 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7475 (weeks-months) Biowin4 (Primary Survey Model) : 3.5453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0961 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1501 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): 0.00144 Pa (1.08E-005 mm Hg) Log Koa (Koawin est ): 10.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00208 Octanol/air (Koa) model: 0.00356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.07 Mackay model : 0.143 Octanol/air (Koa) model: 0.222 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.5600 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.500 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 560.6 Log Koc: 2.749 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: -0.58 (estimated) Volatilization from Water: Henry LC: 4.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.842E+009 hours (7.674E+007 days) Half-Life from Model Lake : 2.009E+010 hours (8.372E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 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 6.79e-006 2.89 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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