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Ethyl 2-{[(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetyl]amino}-5-ethyl-3-thiophenecarboxylate
CCc1cc(c(s1)NC(=O)CC2C(=O)Nc3cc(c(cc3N2)C)C)C(=O)OCC
InChI=1S/C21H25N3O4S/c1-5-13-9-14(21(27)28-6-2)20(29-13)24-18(25)10-17-19(26)23-16-8-12(4)11(3)7-15(16)22-17/h7-9,17,22H,5-6,10H2,1-4H3,(H,23,26)(H,24,25)
WXUGNLRCZZLCLI-UHFFFAOYSA-N
CSID:2213523, http://www.chemspider.com/Chemical-Structure.2213523.html (accessed 12:22, Jul 6, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.94 (Adapted Stein & Brown method) Melting Pt (deg C): 289.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-015 (Modified Grain method) Subcooled liquid VP: 1.53E-012 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): 2.562 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.798E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -14.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0745 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9532 (months ) Biowin4 (Primary Survey Model) : 3.5741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0793 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6250 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): 2.04E-010 Pa (1.53E-012 mm Hg) Log Koa (Koawin est ): 18.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+004 Octanol/air (Koa) model: 4E+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 = 132.7529 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 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 : 1.371E+004 Log Koc: 4.137 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 = 1.988 (BCF = 97.26) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 4.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.572E+013 hours (1.072E+012 days) Half-Life from Model Lake : 2.806E+014 hours (1.169E+013 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.000275 1.93 1000 Water 9.24 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.776 1.3e+004 0 Persistence Time: 2.82e+003 hr
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