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2-(Methylsulfanyl)[1,3]thiazolo[4,5-b]pyridine
CSC1=NC2=C(S1)C=CC=N2
InChI=1S/C7H6N2S2/c1-10-7-9-6-5(11-7)3-2-4-8-6/h2-4H,1H3
XNPFLEICSMQHLM-UHFFFAOYSA-N
CSID:9587634, http://www.chemspider.com/Chemical-Structure.9587634.html (accessed 05:28, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.51 (Adapted Stein & Brown method) Melting Pt (deg C): 109.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000119 (Modified Grain method) Subcooled liquid VP: 0.000809 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): 712 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.008E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -9.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6608 Biowin2 (Non-Linear Model) : 0.6036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7964 (weeks ) Biowin4 (Primary Survey Model) : 3.5848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1950 Biowin6 (MITI Non-Linear Model): 0.0866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4702 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): 0.108 Pa (0.000809 mm Hg) Log Koa (Koawin est ): 11.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.78E-005 Octanol/air (Koa) model: 0.0665 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.001 Mackay model : 0.00222 Octanol/air (Koa) model: 0.842 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.1900 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.779 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3118 Log Koc: 3.494 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 = 0.993 (BCF = 9.833) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 1.43E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.527E+007 hours (2.303E+006 days) Half-Life from Model Lake : 6.03E+008 hours (2.512E+007 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.000267 5.56 1000 Water 20.8 360 1000 Soil 79.1 720 1000 Sediment 0.0934 3.24e+003 0 Persistence Time: 730 hr
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