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Dimethyl 5-oxo-1-thioxo-4,5-dihydro[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxylate
COC(=O)c1ccc2c(c1)n3c(c(sc3=S)C(=O)OC)[nH]c2=O
InChI=1S/C14H10N2O5S2/c1-20-12(18)6-3-4-7-8(5-6)16-10(15-11(7)17)9(13(19)21-2)23-14(16)22/h3-5H,1-2H3,(H,15,17)
WIWQXOYMSLKDKD-UHFFFAOYSA-N
CSID:2666691, http://www.chemspider.com/Chemical-Structure.2666691.html (accessed 14:50, Apr 28, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.13 (Adapted Stein & Brown method) Melting Pt (deg C): 235.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-012 (Modified Grain method) Subcooled liquid VP: 1.53E-009 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): 656.5 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0972e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.779E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -10.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2188 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6044 (weeks-months) Biowin4 (Primary Survey Model) : 4.1992 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4659 Biowin6 (MITI Non-Linear Model): 0.2704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1665 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): 2.04E-007 Pa (1.53E-009 mm Hg) Log Koa (Koawin est ): 11.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.7 Octanol/air (Koa) model: 0.0813 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.867 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9987 E-12 cm3/molecule-sec Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.348 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.124E-001 L/mol-sec Kb Half-Life at pH 8: 71.353 days Kb Half-Life at pH 7: 1.954 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.177 (BCF = 1.503) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 1.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.074E+009 hours (4.477E+007 days) Half-Life from Model Lake : 1.172E+010 hours (4.884E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0113 10 1000 Water 39 900 1000 Soil 60.9 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.07e+003 hr
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