Try beta.chemspider
sec-Butyl 4-(4-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCC(C)OC(=O)C1=C(NC2=C(C1c3ccc(cc3)OCC)C(=O)CC(C2)c4ccccc4)C
InChI=1S/C29H33NO4/c1-5-18(3)34-29(32)26-19(4)30-24-16-22(20-10-8-7-9-11-20)17-25(31)28(24)27(26)21-12-14-23(15-13-21)33-6-2/h7-15,18,22,27,30H,5-6,16-17H2,1-4H3
MXVLQFLCMMMBMC-UHFFFAOYSA-N
CSID:2139905, http://www.chemspider.com/Chemical-Structure.2139905.html (accessed 22:38, Apr 29, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.45 (Adapted Stein & Brown method) Melting Pt (deg C): 245.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-012 (Modified Grain method) Subcooled liquid VP: 4.59E-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): 0.09843 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016748 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 : 4.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.161E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -11.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2329 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1399 (months ) Biowin4 (Primary Survey Model) : 3.3796 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1786 Biowin6 (MITI Non-Linear Model): 0.0291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5043 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): 6.12E-008 Pa (4.59E-010 mm Hg) Log Koa (Koawin est ): 17.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49 Octanol/air (Koa) model: 1.32E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.7966 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs 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 : 4.899E+005 Log Koc: 5.690 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.013E-003 L/mol-sec Kb Half-Life at pH 8: 21.672 years Kb Half-Life at pH 7: 216.716 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.923 (BCF = 8377) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 4.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.765E+010 hours (1.152E+009 days) Half-Life from Model Lake : 3.016E+011 hours (1.257E+010 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 0.000359 0.653 1000 Water 2.42 1.44e+003 1000 Soil 49.8 2.88e+003 1000 Sediment 47.8 1.3e+004 0 Persistence Time: 5.14e+003 hr
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