Try beta.chemspider
Methyl 7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate
COC(=O)c1cc(=O)nc2n1ccs2
InChI=1S/C8H6N2O3S/c1-13-7(12)5-4-6(11)9-8-10(5)2-3-14-8/h2-4H,1H3
YPIZITNNUSTRMY-UHFFFAOYSA-N
CSID:562919, http://www.chemspider.com/Chemical-Structure.562919.html (accessed 03:36, Jun 1, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.20 (Adapted Stein & Brown method) Melting Pt (deg C): 142.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.52E-006 (Modified Grain method) Subcooled liquid VP: 9.93E-005 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): 6164 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5791e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.926E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -10.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8217 Biowin2 (Non-Linear Model) : 0.9837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8748 (weeks ) Biowin4 (Primary Survey Model) : 3.7734 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4495 Biowin6 (MITI Non-Linear Model): 0.2706 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7078 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): 0.0132 Pa (9.93E-005 mm Hg) Log Koa (Koawin est ): 11.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000227 Octanol/air (Koa) model: 0.0647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00812 Mackay model : 0.0178 Octanol/air (Koa) model: 0.838 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.1448 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.666 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 327.3 Log Koc: 2.515 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.94 (estimated) Volatilization from Water: Henry LC: 8.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.051E+009 hours (4.377E+007 days) Half-Life from Model Lake : 1.146E+010 hours (4.775E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.84e-005 4.99 1000 Water 35.1 360 1000 Soil 64.9 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 606 hr
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