Try beta.chemspider
Methyl 5-oxo-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-8-carboxylate
COC(=O)c1ccc2c(c1)nc3n(c2=O)CCS3
InChI=1S/C12H10N2O3S/c1-17-11(16)7-2-3-8-9(6-7)13-12-14(10(8)15)4-5-18-12/h2-3,6H,4-5H2,1H3
SQEFTSUDNZPIQZ-UHFFFAOYSA-N
CSID:3489593, http://www.chemspider.com/Chemical-Structure.3489593.html (accessed 14:05, Apr 30, 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) = 0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.12 (Adapted Stein & Brown method) Melting Pt (deg C): 173.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.12E-008 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 9082 log Kow used: 0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.465E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.41 (KowWin est) Log Kaw used: -12.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0070 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7056 (weeks-months) Biowin4 (Primary Survey Model) : 3.9037 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4667 Biowin6 (MITI Non-Linear Model): 0.2971 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1658 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): 0.000424 Pa (3.18E-006 mm Hg) Log Koa (Koawin est ): 12.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00708 Octanol/air (Koa) model: 0.635 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.204 Mackay model : 0.361 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9567 E-12 cm3/molecule-sec Half-Life = 0.631 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.569 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 311.6 Log Koc: 2.494 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.104E-001 L/mol-sec Kb Half-Life at pH 8: 72.691 days Kb Half-Life at pH 7: 1.990 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.41 (estimated) Volatilization from Water: Henry LC: 2.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.902E+010 hours (1.626E+009 days) Half-Life from Model Lake : 4.257E+011 hours (1.774E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 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 4.44e-007 15.1 1000 Water 44.8 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 995 hr
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