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Ethyl 5-chloro-2-{[(2,6-dimethyl-4-morpholinyl)acetyl]amino}-4-phenyl-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)CN2CC(OC(C2)C)C)Cl)c3ccccc3
InChI=1S/C21H25ClN2O4S/c1-4-27-21(26)18-17(15-8-6-5-7-9-15)19(22)29-20(18)23-16(25)12-24-10-13(2)28-14(3)11-24/h5-9,13-14H,4,10-12H2,1-3H3,(H,23,25)
WZMGINGFOSDTPB-UHFFFAOYSA-N
CSID:2911158, http://www.chemspider.com/Chemical-Structure.2911158.html (accessed 23:19, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.29 (Adapted Stein & Brown method) Melting Pt (deg C): 254.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-013 (Modified Grain method) Subcooled liquid VP: 1.4E-010 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): 1.224 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.975 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.086E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -14.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3169 Biowin2 (Non-Linear Model) : 0.0916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8715 (months ) Biowin4 (Primary Survey Model) : 3.1935 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0109 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9011 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): 1.87E-008 Pa (1.4E-010 mm Hg) Log Koa (Koawin est ): 17.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 161 Octanol/air (Koa) model: 1.58E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.3453 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2964 Log Koc: 3.472 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 = 2.156 (BCF = 143.2) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 1.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.276E+012 hours (2.615E+011 days) Half-Life from Model Lake : 6.847E+013 hours (2.853E+012 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 1.01e-005 1.87 1000 Water 8.87 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.87e+003 hr
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