Try beta.chemspider
2-[4-(2-Furoyl)-1-piperazinyl]-2-oxoethyl 2-(2-furyl)-4-quinolinecarboxylate
c1ccc2c(c1)c(cc(n2)c3ccco3)C(=O)OCC(=O)N4CCN(CC4)C(=O)c5ccco5
InChI=1S/C25H21N3O6/c29-23(27-9-11-28(12-10-27)24(30)22-8-4-14-33-22)16-34-25(31)18-15-20(21-7-3-13-32-21)26-19-6-2-1-5-17(18)19/h1-8,13-15H,9-12,16H2
HMSBOTBYKOECEA-UHFFFAOYSA-N
CSID:1817458, http://www.chemspider.com/Chemical-Structure.1817458.html (accessed 15:47, Jun 16, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.77 (Adapted Stein & Brown method) Melting Pt (deg C): 278.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.29E-015 (Modified Grain method) Subcooled liquid VP: 5.91E-012 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): 46.73 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2333.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.202E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -17.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.706 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1233 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2156 (months ) Biowin4 (Primary Survey Model) : 3.8247 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1610 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6316 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): 7.88E-010 Pa (5.91E-012 mm Hg) Log Koa (Koawin est ): 18.706 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E+003 Octanol/air (Koa) model: 1.25E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.7321 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.799 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.281E+005 Log Koc: 5.632 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.602 (BCF = 3.997) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 2.36E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.318E+015 hours (2.216E+014 days) Half-Life from Model Lake : 5.801E+016 hours (2.417E+015 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 5.94e-007 1.6 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.62e+003 hr
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