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Ethyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)O)C(=O)CC(C2)(C)C)C
InChI=1S/C21H25NO4/c1-5-26-20(25)17-12(2)22-15-10-21(3,4)11-16(24)19(15)18(17)13-6-8-14(23)9-7-13/h6-9,18,22-23H,5,10-11H2,1-4H3
GFDTWMMIHOBFFQ-UHFFFAOYSA-N
CSID:2107169, http://www.chemspider.com/Chemical-Structure.2107169.html (accessed 14:49, Apr 26, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.75 (Adapted Stein & Brown method) Melting Pt (deg C): 205.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 8.75E-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): 179.5 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 642.92 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]: 2.762E-013 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) : 0.8997 Biowin2 (Non-Linear Model) : 0.9213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3253 (weeks-months) Biowin4 (Primary Survey Model) : 3.4027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3949 Biowin6 (MITI Non-Linear Model): 0.1062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4556 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): 1.17E-006 Pa (8.75E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.8278 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 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): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.099E+004 Log Koc: 4.322 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 = 2.089 (BCF = 122.7) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 2.76E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.997E+009 hours (1.665E+008 days) Half-Life from Model Lake : 4.36E+010 hours (1.817E+009 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.00028 0.778 1000 Water 11.5 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.11 8.1e+003 0 Persistence Time: 1.84e+003 hr
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