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Isopropyl 2-methyl-4-(6-methyl-4-oxo-4H-chromen-3-yl)-5-oxo-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
Cc1ccc2c(c1)c(=O)c(co2)C3C4=C(CC(CC4=O)c5cccs5)NC(=C3C(=O)OC(C)C)C
InChI=1S/C28H27NO5S/c1-14(2)34-28(32)24-16(4)29-20-11-17(23-6-5-9-35-23)12-21(30)26(20)25(24)19-13-33-22-8-7-15(3)10-18(22)27(19)31/h5-10,13-14,17,25,29H,11-12H2,1-4H3
JBPQQTUFYUHJOS-UHFFFAOYSA-N
CSID:2609909, http://www.chemspider.com/Chemical-Structure.2609909.html (accessed 05:02, Jun 1, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.12 (Adapted Stein & Brown method) Melting Pt (deg C): 272.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-014 (Modified Grain method) Subcooled liquid VP: 1.27E-011 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): 0.4063 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.076906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.758E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -14.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0974 Biowin2 (Non-Linear Model) : 0.9769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0291 (months ) Biowin4 (Primary Survey Model) : 3.3092 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1530 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1249 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): 1.69E-009 Pa (1.27E-011 mm Hg) Log Koa (Koawin est ): 19.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+003 Octanol/air (Koa) model: 1.24E+007 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 = 242.0481 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 101.806244 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.210 Min 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 : 4.48E+004 Log Koc: 4.651 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.356 (BCF = 226.9) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 5.56E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.33E+013 hours (9.708E+011 days) Half-Life from Model Lake : 2.542E+014 hours (1.059E+013 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 2.83e-005 0.215 1000 Water 5.93 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 3.56e+003 hr
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