Try beta.chemspider
Pentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCCCOC(=O)C1=C(NC2=C(C1c3cccc(c3)O)C(=O)CCC2)C
InChI=1S/C22H27NO4/c1-3-4-5-12-27-22(26)19-14(2)23-17-10-7-11-18(25)21(17)20(19)15-8-6-9-16(24)13-15/h6,8-9,13,20,23-24H,3-5,7,10-12H2,1-2H3
GZSIETKQGOXSNR-UHFFFAOYSA-N
CSID:2123507, http://www.chemspider.com/Chemical-Structure.2123507.html (accessed 23:44, May 9, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.84 (Adapted Stein & Brown method) Melting Pt (deg C): 215.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-011 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 88.42 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.76 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 : 9.90E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.177E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -13.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1854 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8047 (weeks ) Biowin4 (Primary Survey Model) : 3.8049 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4528 Biowin6 (MITI Non-Linear Model): 0.1904 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3220 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): 3.08E-007 Pa (2.31E-009 mm Hg) Log Koa (Koawin est ): 17.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74 Octanol/air (Koa) model: 4.6E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.9183 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.361E+004 Log Koc: 4.526 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.289 (BCF = 194.6) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 9.9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.137E+012 hours (4.736E+010 days) Half-Life from Model Lake : 1.24E+013 hours (5.167E+011 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 9.31e-006 0.592 1000 Water 15.8 360 1000 Soil 82.7 720 1000 Sediment 1.55 3.24e+003 0 Persistence Time: 793 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight