Try beta.chemspider
Cyclohexyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CCCC2=O)c3cc(c(c(c3)OC)OC)OC)C(=O)OC4CCCCC4
InChI=1S/C26H33NO6/c1-15-22(26(29)33-17-9-6-5-7-10-17)23(24-18(27-15)11-8-12-19(24)28)16-13-20(30-2)25(32-4)21(14-16)31-3/h13-14,17,23,27H,5-12H2,1-4H3
WDCPGPSDLGNILM-UHFFFAOYSA-N
CSID:2124863, http://www.chemspider.com/Chemical-Structure.2124863.html (accessed 22:40, Jun 15, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.73 (Adapted Stein & Brown method) Melting Pt (deg C): 240.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-012 (Modified Grain method) Subcooled liquid VP: 8.18E-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): 1.93 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1084 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 : 1.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.186E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -13.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3159 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0854 (months ) Biowin4 (Primary Survey Model) : 3.6033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6159 Biowin6 (MITI Non-Linear Model): 0.2109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1838 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): 1.09E-007 Pa (8.18E-010 mm Hg) Log Koa (Koawin est ): 17.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.5 Octanol/air (Koa) model: 1.73E+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 = 368.3169 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.909 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.253E+004 Log Koc: 4.720 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.874E-004 L/mol-sec Kb Half-Life at pH 8: 45.060 years Kb Half-Life at pH 7: 450.601 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.781 (BCF = 603.8) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 1.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+012 hours (4.528E+010 days) Half-Life from Model Lake : 1.185E+013 hours (4.939E+011 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 8.8e-006 0.455 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.9 1.3e+004 0 Persistence Time: 3.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight