- 1 of 1 defined stereocentres
Ethyl (2S)-2-ethoxy-1(2H)-quinolinecarboxylate
CCO[C@H]1C=Cc2ccccc2N1C(=O)OCC
InChI=1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3/t13-/m0/s1
GKQLYSROISKDLL-ZDUSSCGKSA-N
CSID:599525, http://www.chemspider.com/Chemical-Structure.599525.html (accessed 21:11, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.32 (Adapted Stein & Brown method) Melting Pt (deg C): 102.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00015 (Modified Grain method) MP (exp database): 56.5 deg C Subcooled liquid VP: 0.000293 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): 11.42 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.685 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.274E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -5.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3620 Biowin2 (Non-Linear Model) : 0.0510 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5973 (weeks-months) Biowin4 (Primary Survey Model) : 3.6748 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0918 Biowin6 (MITI Non-Linear Model): 0.0476 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0176 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): 0.0391 Pa (0.000293 mm Hg) Log Koa (Koawin est ): 9.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.68E-005 Octanol/air (Koa) model: 0.000968 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00277 Mackay model : 0.00611 Octanol/air (Koa) model: 0.0719 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.6524 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.766 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 125.5 Log Koc: 2.099 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.504E-023 L/mol-sec Kb Half-Life at pH 8: 2.927E+020 years Kb Half-Life at pH 7: 2.927E+021 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.304 (BCF = 201.2) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 4.92E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.872E+004 hours (779.8 days) Half-Life from Model Lake : 2.043E+005 hours (8512 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.0344 0.87 1000 Water 16.7 900 1000 Soil 80.1 1.8e+003 1000 Sediment 3.12 8.1e+003 0 Persistence Time: 1.13e+003 hr
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