Try beta.chemspider
Cyclohexyl 4-(2-isopropoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CCCC2=O)c3ccccc3OC(C)C)C(=O)OC4CCCCC4
InChI=1S/C26H33NO4/c1-16(2)30-22-15-8-7-12-19(22)24-23(26(29)31-18-10-5-4-6-11-18)17(3)27-20-13-9-14-21(28)25(20)24/h7-8,12,15-16,18,24,27H,4-6,9-11,13-14H2,1-3H3
ORHCQWJDDKRNLS-UHFFFAOYSA-N
CSID:2360352, http://www.chemspider.com/Chemical-Structure.2360352.html (accessed 15:48, May 21, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.64 (Adapted Stein & Brown method) Melting Pt (deg C): 225.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-011 (Modified Grain method) Subcooled liquid VP: 5.14E-009 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): 0.1675 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65776 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 : 5.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.194E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -10.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0673 Biowin2 (Non-Linear Model) : 0.9896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2724 (weeks-months) Biowin4 (Primary Survey Model) : 3.4953 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2860 Biowin6 (MITI Non-Linear Model): 0.0512 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8170 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): 6.85E-007 Pa (5.14E-009 mm Hg) Log Koa (Koawin est ): 16.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.38 Octanol/air (Koa) model: 1.03E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.8740 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.587E+004 Log Koc: 4.819 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 = 3.919 (BCF = 8306) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 5.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.074E+009 hours (8.641E+007 days) Half-Life from Model Lake : 2.262E+010 hours (9.427E+008 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 0.000578 0.641 1000 Water 3.31 900 1000 Soil 48.1 1.8e+003 1000 Sediment 48.6 8.1e+003 0 Persistence Time: 3.32e+003 hr
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