Try beta.chemspider
2-Ethoxyethyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOCCOC(=O)C1=C(NC2=C(C1c3cccc(c3)F)C(=O)CC(C2)(C)C)C
InChI=1S/C23H28FNO4/c1-5-28-9-10-29-22(27)19-14(2)25-17-12-23(3,4)13-18(26)21(17)20(19)15-7-6-8-16(24)11-15/h6-8,11,20,25H,5,9-10,12-13H2,1-4H3
LGXYGOKELYHROK-UHFFFAOYSA-N
CSID:2360417, http://www.chemspider.com/Chemical-Structure.2360417.html (accessed 08:13, Jul 9, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.50 (Adapted Stein & Brown method) Melting Pt (deg C): 204.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-010 (Modified Grain method) Subcooled liquid VP: 7.15E-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): 11.09 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.254E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -11.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3954 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7515 (months ) Biowin4 (Primary Survey Model) : 3.3003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3114 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7416 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): 9.53E-006 Pa (7.15E-008 mm Hg) Log Koa (Koawin est ): 15.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.315 Octanol/air (Koa) model: 495 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.7349 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.752 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 Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7164 Log Koc: 3.855 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 = 2.402 (BCF = 252.2) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.024E+009 hours (3.76E+008 days) Half-Life from Model Lake : 9.844E+010 hours (4.102E+009 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 1.07e-005 0.831 1000 Water 8.45 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.73 1.3e+004 0 Persistence Time: 2.93e+003 hr
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