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7-Hydroxy-6-methyl-5-oxo-8-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-8-ium
Cc1c(=O)n2c([n+](c1O)c3ccccc3)scn2
InChI=1S/C12H9N3O2S/c1-8-10(16)14(9-5-3-2-4-6-9)12-15(11(8)17)13-7-18-12/h2-7H,1H3/p+1
RARGIEHFNVBCQQ-UHFFFAOYSA-O
CSID:485324, http://www.chemspider.com/Chemical-Structure.485324.html (accessed 10:06, Jun 1, 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) = -5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.12 (Adapted Stein & Brown method) Melting Pt (deg C): 262.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-016 (Modified Grain method) Subcooled liquid VP: 9.42E-014 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): 1e+006 log Kow used: -5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 360.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.185E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.40 (KowWin est) Log Kaw used: -19.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9104 Biowin2 (Non-Linear Model) : 0.9029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8059 (weeks ) Biowin4 (Primary Survey Model) : 3.6065 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1436 Biowin6 (MITI Non-Linear Model): 0.0377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2321 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): 1.26E-011 Pa (9.42E-014 mm Hg) Log Koa (Koawin est ): 13.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39E+005 Octanol/air (Koa) model: 16.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1773 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.117 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 622.1 Log Koc: 2.794 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: -5.40 (estimated) Volatilization from Water: Henry LC: 1.46E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.47E+017 hours (2.696E+016 days) Half-Life from Model Lake : 7.058E+018 hours (2.941E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.85e-007 4.96 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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