Try beta.chemspider
Methyl 3-[(diallylamino)methyl]-4-hydroxy-2-methyl-6-quinolinecarboxylate
Cc1c(c(c2cc(ccc2n1)C(=O)OC)O)CN(CC=C)CC=C
InChI=1S/C19H22N2O3/c1-5-9-21(10-6-2)12-16-13(3)20-17-8-7-14(19(23)24-4)11-15(17)18(16)22/h5-8,11H,1-2,9-10,12H2,3-4H3,(H,20,22)
HPBKJBOTMCGNEI-UHFFFAOYSA-N
CSID:638536, http://www.chemspider.com/Chemical-Structure.638536.html (accessed 05:30, Apr 24, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.03 (Adapted Stein & Brown method) Melting Pt (deg C): 185.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-008 (Modified Grain method) Subcooled liquid VP: 7.74E-007 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): 86.83 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.062E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -11.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3342 Biowin2 (Non-Linear Model) : 0.1063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2059 (months ) Biowin4 (Primary Survey Model) : 3.1872 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1709 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5452 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): 0.000103 Pa (7.74E-007 mm Hg) Log Koa (Koawin est ): 15.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0291 Octanol/air (Koa) model: 527 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.512 Mackay model : 0.699 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.6056 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.711 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.793750 E-17 cm3/molecule-sec Half-Life = 0.117 Days (at 7E11 mol/cm3) Half-Life = 2.808 Hrs Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 819.4 Log Koc: 2.913 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.739E-003 L/mol-sec Kb Half-Life at pH 8: 5.873 years Kb Half-Life at pH 7: 58.734 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.168 (BCF = 14.71) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 3.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.806E+010 hours (1.169E+009 days) Half-Life from Model Lake : 3.061E+011 hours (1.275E+010 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 4.41e-007 0.944 1000 Water 9.16 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.83 1.3e+004 0 Persistence Time: 2.83e+003 hr
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