Try beta.chemspider
Methyl 5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCN(CC)c1ccc(cc1)C2C(=C(N=C3N2C(=O)CS3)C)C(=O)OC
InChI=1S/C19H23N3O3S/c1-5-21(6-2)14-9-7-13(8-10-14)17-16(18(24)25-4)12(3)20-19-22(17)15(23)11-26-19/h7-10,17H,5-6,11H2,1-4H3
KXEZMVPHWBPCPI-UHFFFAOYSA-N
CSID:2225166, http://www.chemspider.com/Chemical-Structure.2225166.html (accessed 07:30, Apr 25, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.92 (Adapted Stein & Brown method) Melting Pt (deg C): 216.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-010 (Modified Grain method) Subcooled liquid VP: 1.73E-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): 5.229 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.485E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -14.604 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7488 Biowin2 (Non-Linear Model) : 0.9049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2050 (months ) Biowin4 (Primary Survey Model) : 3.4553 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1299 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3697 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): 2.31E-006 Pa (1.73E-008 mm Hg) Log Koa (Koawin est ): 18.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3 Octanol/air (Koa) model: 2.65E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.6714 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 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): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7615 Log Koc: 3.882 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 = 1.943 (BCF = 87.63) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 6.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.858E+013 hours (7.741E+011 days) Half-Life from Model Lake : 2.027E+014 hours (8.445E+012 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 2.19e-008 0.84 1000 Water 9.34 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.673 1.3e+004 0 Persistence Time: 2.81e+003 hr
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