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7-Hydroxy-2-(methylamino)[1,3]thiazolo[4,5-b]pyridin-5(4H)-one
CNc1nc2c(s1)c(cc(=O)[nH]2)O
InChI=1S/C7H7N3O2S/c1-8-7-10-6-5(13-7)3(11)2-4(12)9-6/h2H,1H3,(H3,8,9,10,11,12)
VOVRAHNUMSFRIG-UHFFFAOYSA-N
CSID:637460, http://www.chemspider.com/Chemical-Structure.637460.html (accessed 19:08, May 18, 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) = -0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.72 (Adapted Stein & Brown method) Melting Pt (deg C): 160.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-008 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 6.855e+004 log Kow used: -0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.90E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.587E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.21 (KowWin est) Log Kaw used: -15.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3517 Biowin2 (Non-Linear Model) : 0.0502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6309 (weeks-months) Biowin4 (Primary Survey Model) : 3.4537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0955 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1318 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): 5.65E-005 Pa (4.24E-007 mm Hg) Log Koa (Koawin est ): 15.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0531 Octanol/air (Koa) model: 416 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.657 Mackay model : 0.809 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0538 E-12 cm3/molecule-sec Half-Life = 0.508 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.096 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.21 (estimated) Volatilization from Water: Henry LC: 8.9E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.238E+013 hours (3.849E+012 days) Half-Life from Model Lake : 1.008E+015 hours (4.199E+013 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 4.2e-010 11.3 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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