Try beta.chemspider
Cyclohexyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CCCC2=O)c3ccc(cc3)O)C(=O)OC4CCCCC4
InChI=1S/C23H27NO4/c1-14-20(23(27)28-17-6-3-2-4-7-17)21(15-10-12-16(25)13-11-15)22-18(24-14)8-5-9-19(22)26/h10-13,17,21,24-25H,2-9H2,1H3
JJYIHDYVEBELQH-UHFFFAOYSA-N
CSID:2130554, http://www.chemspider.com/Chemical-Structure.2130554.html (accessed 12:52, Jun 10, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.61 (Adapted Stein & Brown method) Melting Pt (deg C): 223.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-012 (Modified Grain method) Subcooled liquid VP: 7.97E-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): 20.9 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 253.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.429E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -13.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0713 Biowin2 (Non-Linear Model) : 0.9784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4799 (weeks-months) Biowin4 (Primary Survey Model) : 3.5185 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3300 Biowin6 (MITI Non-Linear Model): 0.0774 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5893 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): 1.06E-007 Pa (7.97E-010 mm Hg) Log Koa (Koawin est ): 18.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.2 Octanol/air (Koa) model: 3.51E+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 = 206.0733 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 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 Reaction With Nitrate Radicals May Be Important! 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 : 5.149E+004 Log Koc: 4.712 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 = 2.788 (BCF = 613.3) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 5.8E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.972E+012 hours (8.215E+010 days) Half-Life from Model Lake : 2.151E+013 hours (8.962E+011 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 6.5e-006 0.638 1000 Water 9.93 900 1000 Soil 82.1 1.8e+003 1000 Sediment 7.97 8.1e+003 0 Persistence Time: 2e+003 hr
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