Diethyl 4-({3-[(cyclohexylcarbonyl)oxy]propyl}amino)-3,6-quinolinedicarboxylate
CCOC(=O)c1ccc2c(c1)c(c(cn2)C(=O)OCC)NCCCOC(=O)C3CCCCC3
InChI=1S/C25H32N2O6/c1-3-31-24(29)18-11-12-21-19(15-18)22(20(16-27-21)25(30)32-4-2)26-13-8-14-33-23(28)17-9-6-5-7-10-17/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,26,27)
OIUJSODTSDASRQ-UHFFFAOYSA-N
CSID:2071731, http://www.chemspider.com/Chemical-Structure.2071731.html (accessed 10:05, Mar 28, 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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.09 (Adapted Stein & Brown method) Melting Pt (deg C): 224.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-011 (Modified Grain method) Subcooled liquid VP: 3.12E-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): 0.00331 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.120E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -13.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8190 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4759 (weeks-months) Biowin4 (Primary Survey Model) : 3.7676 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6193 Biowin6 (MITI Non-Linear Model): 0.3053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1023 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): 4.16E-007 Pa (3.12E-009 mm Hg) Log Koa (Koawin est ): 20.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21 Octanol/air (Koa) model: 7.48E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.3075 E-12 cm3/molecule-sec Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.235 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.587E+006 Log Koc: 6.413 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.523E-002 L/mol-sec Kb Half-Life at pH 8: 94.126 days Kb Half-Life at pH 7: 2.577 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.360 (BCF = 2.291e+004) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 2.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.198E+012 hours (1.749E+011 days) Half-Life from Model Lake : 4.58E+013 hours (1.908E+012 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 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 4.45e-007 8.47 1000 Water 2.1 900 1000 Soil 42.8 1.8e+003 1000 Sediment 55.1 8.1e+003 0 Persistence Time: 3.84e+003 hr
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