Try beta.chemspider
Methyl 7-(4-methoxyphenyl)-2-methyl-4-(1-naphthyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)c3ccc(cc3)OC)c4cccc5c4cccc5)C(=O)OC
InChI=1S/C29H27NO4/c1-17-26(29(32)34-3)27(23-10-6-8-19-7-4-5-9-22(19)23)28-24(30-17)15-20(16-25(28)31)18-11-13-21(33-2)14-12-18/h4-14,20,27,30H,15-16H2,1-3H3
GIERQWPCPRRVJW-UHFFFAOYSA-N
CSID:2366255, http://www.chemspider.com/Chemical-Structure.2366255.html (accessed 15:04, May 10, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.93 (Adapted Stein & Brown method) Melting Pt (deg C): 259.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-013 (Modified Grain method) Subcooled liquid VP: 6.97E-011 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): 0.4385 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02457 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 : 1.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.572E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -13.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1077 Biowin2 (Non-Linear Model) : 0.9911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1313 (months ) Biowin4 (Primary Survey Model) : 3.3835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1644 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7199 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): 9.29E-009 Pa (6.97E-011 mm Hg) Log Koa (Koawin est ): 18.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 323 Octanol/air (Koa) model: 8.18E+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 = 232.9885 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 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 : 5.466E+005 Log Koc: 5.738 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.373 (BCF = 2358) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 1.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.719E+011 hours (3.633E+010 days) Half-Life from Model Lake : 9.512E+012 hours (3.963E+011 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.000112 0.598 1000 Water 4.96 1.44e+003 1000 Soil 67 2.88e+003 1000 Sediment 28 1.3e+004 0 Persistence Time: 3.9e+003 hr
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