Try beta.chemspider
Diethyl 4-{[4-(4-morpholinyl)phenyl]amino}-3,6-quinolinedicarboxylate
CCOC(=O)c1ccc2c(c1)c(c(cn2)C(=O)OCC)Nc3ccc(cc3)N4CCOCC4
InChI=1S/C25H27N3O5/c1-3-32-24(29)17-5-10-22-20(15-17)23(21(16-26-22)25(30)33-4-2)27-18-6-8-19(9-7-18)28-11-13-31-14-12-28/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,27)
XOKPVAFBMLWNSV-UHFFFAOYSA-N
CSID:1005860, http://www.chemspider.com/Chemical-Structure.1005860.html (accessed 07:25, Jun 8, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.11 (Adapted Stein & Brown method) Melting Pt (deg C): 239.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-012 (Modified Grain method) Subcooled liquid VP: 9.56E-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): 0.05048 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.413E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -16.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0955 Biowin2 (Non-Linear Model) : 0.0587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0878 (months ) Biowin4 (Primary Survey Model) : 3.2510 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0656 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7808 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): 1.27E-007 Pa (9.56E-010 mm Hg) Log Koa (Koawin est ): 21.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.5 Octanol/air (Koa) model: 9.75E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.5469 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.782 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.892E+004 Log Koc: 4.277 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.333 (BCF = 2154) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 1.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.16E+015 hours (4.834E+013 days) Half-Life from Model Lake : 1.266E+016 hours (5.273E+014 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 5.64e-009 0.893 1000 Water 5.16 1.44e+003 1000 Soil 68.6 2.88e+003 1000 Sediment 26.3 1.3e+004 0 Persistence Time: 3.84e+003 hr
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