Ethyl 2-{[(2,6-dimethyl-4-morpholinyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CCOC(=O)c1c(nc(s1)NC(=O)CN2CC(OC(C2)C)C)C
InChI=1S/C15H23N3O4S/c1-5-21-14(20)13-11(4)16-15(23-13)17-12(19)8-18-6-9(2)22-10(3)7-18/h9-10H,5-8H2,1-4H3,(H,16,17,19)
GSEWEXODTZTVQS-UHFFFAOYSA-N
CSID:4971510, http://www.chemspider.com/Chemical-Structure.4971510.html (accessed 10:19, Mar 29, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.40 (Adapted Stein & Brown method) Melting Pt (deg C): 207.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-010 (Modified Grain method) Subcooled liquid VP: 5.08E-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): 211.6 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0361e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.251E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -15.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4714 Biowin2 (Non-Linear Model) : 0.4641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1923 (months ) Biowin4 (Primary Survey Model) : 3.4233 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2893 Biowin6 (MITI Non-Linear Model): 0.0291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6117 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): 6.77E-006 Pa (5.08E-008 mm Hg) Log Koa (Koawin est ): 17.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.443 Octanol/air (Koa) model: 7.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.5266 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 75.29 Log Koc: 1.877 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.669 (BCF = 4.666) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 4.95E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.186E+014 hours (9.106E+012 days) Half-Life from Model Lake : 2.384E+015 hours (9.934E+013 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 9.9e-010 2.03 1000 Water 28.2 1.44e+003 1000 Soil 71.7 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.7e+003 hr
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