Try beta.chemspider
Methyl 4-(3-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)c3ccc(c(c3)OC)OC)c4cccc(c4)Cl)C(=O)OC
InChI=1S/C26H26ClNO5/c1-14-23(26(30)33-4)24(16-6-5-7-18(27)10-16)25-19(28-14)11-17(12-20(25)29)15-8-9-21(31-2)22(13-15)32-3/h5-10,13,17,24,28H,11-12H2,1-4H3
DTPAUDXAPKTXCT-UHFFFAOYSA-N
CSID:2385757, http://www.chemspider.com/Chemical-Structure.2385757.html (accessed 20:07, Jun 1, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.38 (Adapted Stein & Brown method) Melting Pt (deg C): 246.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-012 (Modified Grain method) Subcooled liquid VP: 3.85E-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): 1.215 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13688 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 : 6.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.703E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -13.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0503 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8347 (months ) Biowin4 (Primary Survey Model) : 3.2745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2905 Biowin6 (MITI Non-Linear Model): 0.0254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6420 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): 5.13E-008 Pa (3.85E-010 mm Hg) Log Koa (Koawin est ): 18.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.4 Octanol/air (Koa) model: 4.29E+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 = 208.1542 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.354E+004 Log Koc: 4.971 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 = 2.891 (BCF = 778.3) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 6.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.976E+012 hours (8.233E+010 days) Half-Life from Model Lake : 2.155E+013 hours (8.981E+011 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 1.05e-005 0.742 1000 Water 7.29 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 10.4 1.3e+004 0 Persistence Time: 3.19e+003 hr
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