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Ethyl 4-(2,5-dimethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOC(=O)C1=C(NC2=C(C1c3cc(ccc3C)C)C(=O)CC(C2)(C)C)C
InChI=1S/C23H29NO3/c1-7-27-22(26)19-15(4)24-17-11-23(5,6)12-18(25)21(17)20(19)16-10-13(2)8-9-14(16)3/h8-10,20,24H,7,11-12H2,1-6H3
DSIVMOSQFGSTFU-UHFFFAOYSA-N
CSID:2109984, http://www.chemspider.com/Chemical-Structure.2109984.html (accessed 00:55, Apr 25, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.11 (Adapted Stein & Brown method) Melting Pt (deg C): 200.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-009 (Modified Grain method) Subcooled liquid VP: 1.23E-007 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): 1.802 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0807 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]: 4.642E-010 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) : 0.8875 Biowin2 (Non-Linear Model) : 0.9265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0926 (months ) Biowin4 (Primary Survey Model) : 3.2085 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3696 Biowin6 (MITI Non-Linear Model): 0.0779 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1844 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): 1.64E-005 Pa (1.23E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.183 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.869 Mackay model : 0.936 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.6587 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.770 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): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.47E+004 Log Koc: 4.540 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 = 3.302 (BCF = 2002) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 4.64E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.418E+006 hours (1.007E+005 days) Half-Life from Model Lake : 2.638E+007 hours (1.099E+006 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.00833 0.843 1000 Water 6.45 1.44e+003 1000 Soil 63.3 2.88e+003 1000 Sediment 30.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
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