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3-(2-Isopropoxyethyl) 6-methyl 2,7-dimethyl-4-(5-methyl-2-furyl)-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
Cc1ccc(o1)C2C3=C(CC(C(C3=O)C(=O)OC)C)NC(=C2C(=O)OCCOC(C)C)C
InChI=1S/C24H31NO7/c1-12(2)30-9-10-31-24(28)19-15(5)25-16-11-13(3)18(23(27)29-6)22(26)20(16)21(19)17-8-7-14(4)32-17/h7-8,12-13,18,21,25H,9-11H2,1-6H3
WBRDQFGYAFJPKV-UHFFFAOYSA-N
CSID:2410406, http://www.chemspider.com/Chemical-Structure.2410406.html (accessed 21:33, Jul 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.00 (Adapted Stein & Brown method) Melting Pt (deg C): 215.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-010 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 31.42 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 190.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.377E-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) : 0.8064 Biowin2 (Non-Linear Model) : 0.9617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3386 (weeks-months) Biowin4 (Primary Survey Model) : 3.5371 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3697 Biowin6 (MITI Non-Linear Model): 0.0336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4889 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): 2.57E-006 Pa (1.93E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.3528 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.056 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1998 Log Koc: 3.301 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.291E-003 L/mol-sec Kb Half-Life at pH 8: 5.118 years Kb Half-Life at pH 7: 51.180 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.746 (BCF = 55.66) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 3.38E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.659E+008 hours (1.525E+007 days) Half-Life from Model Lake : 3.992E+009 hours (1.663E+008 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.00158 0.576 1000 Water 12.7 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.434 8.1e+003 0 Persistence Time: 1.73e+003 hr
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