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Isopropyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCN(CC)c1ccc(cc1)C2C3=C(CC(CC3=O)c4ccccc4)NC(=C2C(=O)OC(C)C)C
InChI=1S/C30H36N2O3/c1-6-32(7-2)24-15-13-22(14-16-24)28-27(30(34)35-19(3)4)20(5)31-25-17-23(18-26(33)29(25)28)21-11-9-8-10-12-21/h8-16,19,23,28,31H,6-7,17-18H2,1-5H3
GMZNPKUHFWFKNY-UHFFFAOYSA-N
CSID:2139220, http://www.chemspider.com/Chemical-Structure.2139220.html (accessed 14:57, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.28 (Adapted Stein & Brown method) Melting Pt (deg C): 250.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.58E-013 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 0.06726 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.098119 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 : 1.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.933E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -12.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8895 Biowin2 (Non-Linear Model) : 0.8537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9144 (months ) Biowin4 (Primary Survey Model) : 2.9957 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1399 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8367 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): 3.2E-008 Pa (2.4E-010 mm Hg) Log Koa (Koawin est ): 18.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 93.8 Octanol/air (Koa) model: 6.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 356.9500 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.575 Min Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs 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 : 3.359E+005 Log Koc: 5.526 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.998 (BCF = 9943) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 1.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.043E+011 hours (4.347E+009 days) Half-Life from Model Lake : 1.138E+012 hours (4.742E+010 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 0.000186 0.464 1000 Water 2.19 1.44e+003 1000 Soil 48.4 2.88e+003 1000 Sediment 49.4 1.3e+004 0 Persistence Time: 5.32e+003 hr
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