Try beta.chemspider
2-Methoxyethyl 2,7,7-trimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3cccnc3)C(=O)OCCOC
InChI=1S/C21H26N2O4/c1-13-17(20(25)27-9-8-26-4)18(14-6-5-7-22-12-14)19-15(23-13)10-21(2,3)11-16(19)24/h5-7,12,18,23H,8-11H2,1-4H3
UTNCWPZYKRNCTH-UHFFFAOYSA-N
CSID:561083, http://www.chemspider.com/Chemical-Structure.561083.html (accessed 12:35, May 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.01 (Adapted Stein & Brown method) Melting Pt (deg C): 203.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-009 (Modified Grain method) Subcooled liquid VP: 8.76E-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): 1.384e+004 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23518 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.015E-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) : 0.2748 Biowin2 (Non-Linear Model) : 0.0235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0129 (months ) Biowin4 (Primary Survey Model) : 3.3128 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3034 Biowin6 (MITI Non-Linear Model): 0.0396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1265 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-005 Pa (8.76E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.4743 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 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): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2398 Log Koc: 3.380 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 = 0.954 (BCF = 8.997) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 4.01E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.807E+010 hours (1.169E+009 days) Half-Life from Model Lake : 3.062E+011 hours (1.276E+010 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 3.92e-006 0.86 1000 Water 20.1 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 0.0965 1.3e+004 0 Persistence Time: 2.04e+003 hr
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