2-Ethoxyethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOCCOC(=O)C1=C(NC2=C(C1c3ccc(c(c3)OC)O)C(=O)CC(C2)(C)C)C
InChI=1S/C24H31NO6/c1-6-30-9-10-31-23(28)20-14(2)25-16-12-24(3,4)13-18(27)22(16)21(20)15-7-8-17(26)19(11-15)29-5/h7-8,11,21,25-26H,6,9-10,12-13H2,1-5H3
ZJDLRPFHGLESJX-UHFFFAOYSA-N
CSID:2360542, http://www.chemspider.com/Chemical-Structure.2360542.html (accessed 05:11, Apr 20, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.67 (Adapted Stein & Brown method) Melting Pt (deg C): 233.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-012 (Modified Grain method) Subcooled liquid VP: 2.08E-010 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): 39.88 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 580.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols 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]: 1.672E-014 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) : 0.6490 Biowin2 (Non-Linear Model) : 0.5566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0948 (months ) Biowin4 (Primary Survey Model) : 3.3632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4623 Biowin6 (MITI Non-Linear Model): 0.0916 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4670 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): 2.77E-008 Pa (2.08E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.0320 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 Hrs 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5206 Log Koc: 3.716 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.743 (BCF = 55.31) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.67E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.256E+010 hours (3.023E+009 days) Half-Life from Model Lake : 7.916E+011 hours (3.298E+010 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.000537 0.757 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.383 1.3e+004 0 Persistence Time: 2.7e+003 hr
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