Try beta.chemspider
Ethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOC(=O)C1=C(NC2=C(C1c3cc(c(c(c3)OC)OC)OC)C(=O)CCC2)C
InChI=1S/C22H27NO6/c1-6-29-22(25)18-12(2)23-14-8-7-9-15(24)20(14)19(18)13-10-16(26-3)21(28-5)17(11-13)27-4/h10-11,19,23H,6-9H2,1-5H3
ONYTYSNCKYLSLX-UHFFFAOYSA-N
CSID:2123809, http://www.chemspider.com/Chemical-Structure.2123809.html (accessed 23:08, Jul 6, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.15 (Adapted Stein & Brown method) Melting Pt (deg C): 216.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-010 (Modified Grain method) Subcooled liquid VP: 1.71E-008 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): 272.5 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.617 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 : 8.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.005E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -13.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3417 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2049 (months ) Biowin4 (Primary Survey Model) : 3.6814 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7156 Biowin6 (MITI Non-Linear Model): 0.4105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3232 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): 2.28E-006 Pa (1.71E-008 mm Hg) Log Koa (Koawin est ): 15.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 1.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 355.8806 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.640 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): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5465 Log Koc: 3.738 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.148 (BCF = 14.06) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 8.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.393E+012 hours (5.805E+010 days) Half-Life from Model Lake : 1.52E+013 hours (6.333E+011 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 3.79e-007 0.465 1000 Water 16 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.28e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight