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Isopropyl 2,7,7-trimethyl-4-(6-methyl-4-oxo-4H-chromen-3-yl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
Cc1ccc2c(c1)c(=O)c(co2)C3C4=C(CC(CC4=O)(C)C)NC(=C3C(=O)OC(C)C)C
InChI=1S/C26H29NO5/c1-13(2)32-25(30)21-15(4)27-18-10-26(5,6)11-19(28)23(18)22(21)17-12-31-20-8-7-14(3)9-16(20)24(17)29/h7-9,12-13,22,27H,10-11H2,1-6H3
WLQKXNWRJSCCFV-UHFFFAOYSA-N
CSID:2148349, http://www.chemspider.com/Chemical-Structure.2148349.html (accessed 13:26, May 5, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.33 (Adapted Stein & Brown method) Melting Pt (deg C): 238.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-012 (Modified Grain method) Subcooled liquid VP: 1E-009 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): 1.438 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.949E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8845 Biowin2 (Non-Linear Model) : 0.9011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0113 (months ) Biowin4 (Primary Survey Model) : 3.3023 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3674 Biowin6 (MITI Non-Linear Model): 0.0305 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2506 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): 1.33E-007 Pa (1E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.9409 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.474998 E-17 cm3/molecule-sec Half-Life = 0.056 Days (at 7E11 mol/cm3) Half-Life = 1.343 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7819 Log Koc: 3.893 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 = 2.170 (BCF = 147.9) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 1.95E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.27E+008 hours (2.613E+007 days) Half-Life from Model Lake : 6.84E+009 hours (2.85E+008 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.00638 0.643 1000 Water 8.22 1.44e+003 1000 Soil 74.9 2.88e+003 1000 Sediment 16.9 1.3e+004 0 Persistence Time: 2.61e+003 hr
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