Try beta.chemspider
Methyl 5-(3,4-dimethoxyphenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CC1C(=O)N2C(C(=C(N=C2S1)C)C(=O)OC)c3ccc(c(c3)OC)OC
InChI=1S/C18H20N2O5S/c1-9-14(17(22)25-5)15(20-16(21)10(2)26-18(20)19-9)11-6-7-12(23-3)13(8-11)24-4/h6-8,10,15H,1-5H3
MMELZDSVMIBFNE-UHFFFAOYSA-N
CSID:2805614, http://www.chemspider.com/Chemical-Structure.2805614.html (accessed 12:04, May 22, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.78 (Adapted Stein & Brown method) Melting Pt (deg C): 215.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-010 (Modified Grain method) Subcooled liquid VP: 1.96E-008 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): 43.39 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.316 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.100E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -15.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2165 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3371 (weeks-months) Biowin4 (Primary Survey Model) : 3.8933 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4825 Biowin6 (MITI Non-Linear Model): 0.1451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1845 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): 2.61E-006 Pa (1.96E-008 mm Hg) Log Koa (Koawin est ): 17.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15 Octanol/air (Koa) model: 1.27E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.6912 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.385 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3744 Log Koc: 3.573 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 = 1.098 (BCF = 12.53) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 1.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.125E+014 hours (4.686E+012 days) Half-Life from Model Lake : 1.227E+015 hours (5.112E+013 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 5.68e-009 1.59 1000 Water 17.9 900 1000 Soil 82 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.58e+003 hr
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