Try beta.chemspider
Methyl 7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOc1cccc(c1)C2C3=C(CC(CC3=O)c4ccc(c(c4)OC)OC)NC(=C2C(=O)OC)C
InChI=1S/C28H31NO6/c1-6-35-20-9-7-8-18(12-20)26-25(28(31)34-5)16(2)29-21-13-19(14-22(30)27(21)26)17-10-11-23(32-3)24(15-17)33-4/h7-12,15,19,26,29H,6,13-14H2,1-5H3
HWHMWEKYYJPSSM-UHFFFAOYSA-N
CSID:2385736, http://www.chemspider.com/Chemical-Structure.2385736.html (accessed 06:02, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.94 (Adapted Stein & Brown method) Melting Pt (deg C): 254.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-013 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 1.217 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093895 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 : 6.80E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.354E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -14.556 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3601 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9619 (months ) Biowin4 (Primary Survey Model) : 3.5031 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5008 Biowin6 (MITI Non-Linear Model): 0.1265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1153 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): 1.91E-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 19.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 3.44E+006 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 = 262.0910 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.383 Min 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 : 3.333E+005 Log Koc: 5.523 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 = 2.835 (BCF = 684.4) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 6.8E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.882E+013 hours (7.84E+011 days) Half-Life from Model Lake : 2.053E+014 hours (8.553E+012 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 3.15e-006 0.642 1000 Water 7.47 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 9.08 1.3e+004 0 Persistence Time: 3.14e+003 hr
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