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Ethyl [2-(thieno[2,3-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate
O=C(OCC)Cc1nc(sc1)Sc3ncnc2sccc23
InChI=1S/C13H11N3O2S3/c1-2-18-10(17)5-8-6-20-13(16-8)21-12-9-3-4-19-11(9)14-7-15-12/h3-4,6-7H,2,5H2,1H3
GLVOYPQEVFPPOO-UHFFFAOYSA-N
CSID:6862176, http://www.chemspider.com/Chemical-Structure.6862176.html (accessed 19:10, May 21, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.14 (Adapted Stein & Brown method) Melting Pt (deg C): 200.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-009 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 29.21 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 341.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.447E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -11.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8158 Biowin2 (Non-Linear Model) : 0.9465 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5189 (weeks-months) Biowin4 (Primary Survey Model) : 3.5213 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0790 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4508 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): 1.55E-005 Pa (1.16E-007 mm Hg) Log Koa (Koawin est ): 14.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.194 Octanol/air (Koa) model: 44.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.875 Mackay model : 0.939 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.7884 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6369 Log Koc: 3.804 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.466 (BCF = 29.24) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 8.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.236E+010 hours (5.151E+008 days) Half-Life from Model Lake : 1.349E+011 hours (5.619E+009 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 7.61e-006 1.3 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.207 8.1e+003 0 Persistence Time: 1.74e+003 hr
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