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Ethyl imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
O=C(OCC)c1n2c3c(sc2nc1)cccc3
InChI=1S/C12H10N2O2S/c1-2-16-11(15)9-7-13-12-14(9)8-5-3-4-6-10(8)17-12/h3-7H,2H2,1H3
IGHQZJLCLOXIMF-UHFFFAOYSA-N
CSID:9065461, http://www.chemspider.com/Chemical-Structure.9065461.html (accessed 03:48, Jul 6, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.73 (Adapted Stein & Brown method) Melting Pt (deg C): 162.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-007 (Modified Grain method) Subcooled liquid VP: 4.55E-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): 9.856 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 258.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.754E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -9.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8045 Biowin2 (Non-Linear Model) : 0.9732 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7951 (weeks ) Biowin4 (Primary Survey Model) : 3.7214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4141 Biowin6 (MITI Non-Linear Model): 0.2519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4772 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): 0.000607 Pa (4.55E-006 mm Hg) Log Koa (Koawin est ): 12.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00495 Octanol/air (Koa) model: 0.929 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.152 Mackay model : 0.283 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6391 E-12 cm3/molecule-sec Half-Life = 0.684 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.207 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 585.5 Log Koc: 2.768 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.365 (BCF = 23.2) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 3.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.974E+008 hours (1.239E+007 days) Half-Life from Model Lake : 3.244E+009 hours (1.352E+008 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 6.76e-005 16.4 1000 Water 17.8 360 1000 Soil 82 720 1000 Sediment 0.168 3.24e+003 0 Persistence Time: 763 hr
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