Ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOC(=O)C1=C(NC2=C(C1c3ccc4c(c3)OCCO4)C(=O)CCC2)C
InChI=1S/C21H23NO5/c1-3-25-21(24)18-12(2)22-14-5-4-6-15(23)20(14)19(18)13-7-8-16-17(11-13)27-10-9-26-16/h7-8,11,19,22H,3-6,9-10H2,1-2H3
SIBKLPBEHLWMKS-UHFFFAOYSA-N
CSID:2201688, http://www.chemspider.com/Chemical-Structure.2201688.html (accessed 02:56, Apr 19, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.85 (Adapted Stein & Brown method) Melting Pt (deg C): 208.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-010 (Modified Grain method) Subcooled liquid VP: 4.41E-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): 2267 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15116 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 : 2.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -11.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2118 Biowin2 (Non-Linear Model) : 0.0126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5076 (weeks-months) Biowin4 (Primary Survey Model) : 3.5453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2907 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6355 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): 5.88E-006 Pa (4.41E-008 mm Hg) Log Koa (Koawin est ): 12.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.51 Octanol/air (Koa) model: 1.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 438.9952 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.543 Min Ozone Reaction: OVERALL Ozone Rate Constant = 30.683748 E-17 cm3/molecule-sec Half-Life = 0.037 Days (at 7E11 mol/cm3) Half-Life = 53.782 Min Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.96 Log Koc: 1.819 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.496 (BCF = 3.135) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 2.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.599E+009 hours (2.333E+008 days) Half-Life from Model Lake : 6.108E+010 hours (2.545E+009 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 6.48e-005 0.354 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.21e+003 hr
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