2-Phenyl[1,3]thiazolo[3,2-a]pyridin-4-ium-3-olate
c1ccc(cc1)c2c([n+]3ccccc3s2)[O-]
InChI=1S/C13H9NOS/c15-13-12(10-6-2-1-3-7-10)16-11-8-4-5-9-14(11)13/h1-9H
QATLDNWNHCIBKT-UHFFFAOYSA-N
CSID:2299655, http://www.chemspider.com/Chemical-Structure.2299655.html (accessed 15:59, Dec 1, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.51 (Adapted Stein & Brown method) Melting Pt (deg C): 152.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-007 (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): 2.845 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.361 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.394E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -11.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8828 Biowin2 (Non-Linear Model) : 0.9223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7731 (weeks ) Biowin4 (Primary Survey Model) : 3.5629 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1712 Biowin6 (MITI Non-Linear Model): 0.0762 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2761 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 ): 15.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00865 Octanol/air (Koa) model: 1.75E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.238 Mackay model : 0.409 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.2776 E-12 cm3/molecule-sec Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.239 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.351E+004 Log Koc: 4.803 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 = 2.941 (BCF = 873.5) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 1.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.808E+009 hours (2.003E+008 days) Half-Life from Model Lake : 5.245E+010 hours (2.185E+009 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 4.06e-006 8.48 1000 Water 14 360 1000 Soil 77.1 720 1000 Sediment 8.9 3.24e+003 0 Persistence Time: 853 hr
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