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Ethyl 4-[(3-acetylphenyl)amino]-8-chloro-3-quinolinecarboxylate
CCOC(=O)c1cnc2c(c1Nc3cccc(c3)C(=O)C)cccc2Cl
InChI=1S/C20H17ClN2O3/c1-3-26-20(25)16-11-22-19-15(8-5-9-17(19)21)18(16)23-14-7-4-6-13(10-14)12(2)24/h4-11H,3H2,1-2H3,(H,22,23)
VYEIECVBLPWFQR-UHFFFAOYSA-N
CSID:998649, http://www.chemspider.com/Chemical-Structure.998649.html (accessed 12:17, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.22 (Adapted Stein & Brown method) Melting Pt (deg C): 209.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-010 (Modified Grain method) Subcooled liquid VP: 3.84E-008 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): 0.1064 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.906E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -13.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3368 Biowin2 (Non-Linear Model) : 0.0742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1603 (months ) Biowin4 (Primary Survey Model) : 3.2486 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0408 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9606 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): 5.12E-006 Pa (3.84E-008 mm Hg) Log Koa (Koawin est ): 18.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.586 Octanol/air (Koa) model: 1.09E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.3053 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8712 Log Koc: 3.940 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.653 (BCF = 450.1) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 1.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.254E+011 hours (3.023E+010 days) Half-Life from Model Lake : 7.914E+012 hours (3.297E+011 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 1.66e-007 3.24 1000 Water 4.26 1.44e+003 1000 Soil 62.6 2.88e+003 1000 Sediment 33.1 1.3e+004 0 Persistence Time: 4.2e+003 hr
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