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6-Ethyl-3-{[(2-furylmethyl)(3-pyridinylmethyl)amino][1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-2(1H)-quinolinone
CCc1ccc2c(c1)cc(c(=O)[nH]2)C(c3nnnn3CCOC)N(Cc4cccnc4)Cc5ccco5
InChI=1S/C27H29N7O3/c1-3-19-8-9-24-21(14-19)15-23(27(35)29-24)25(26-30-31-32-34(26)11-13-36-2)33(18-22-7-5-12-37-22)17-20-6-4-10-28-16-20/h4-10,12,14-16,25H,3,11,13,17-18H2,1-2H3,(H,29,35)
KVVGOMQFZBDOIK-UHFFFAOYSA-N
CSID:2438278, http://www.chemspider.com/Chemical-Structure.2438278.html (accessed 11:49, May 10, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.34 (Adapted Stein & Brown method) Melting Pt (deg C): 299.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-016 (Modified Grain method) Subcooled liquid VP: 3.87E-013 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): 1055 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2713.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.075E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -21.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0673 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4885 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7531 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6612 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): 5.16E-011 Pa (3.87E-013 mm Hg) Log Koa (Koawin est ): 22.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81E+004 Octanol/air (Koa) model: 6.58E+009 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 = 294.6908 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.133 Min 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 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 : 1.128E+007 Log Koc: 7.052 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.323 (BCF = 2.103) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 1.95E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.711E+019 hours (2.796E+018 days) Half-Life from Model Lake : 7.321E+020 hours (3.05E+019 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 7.28e-010 0.608 1000 Water 41.4 4.32e+003 1000 Soil 58.5 8.64e+003 1000 Sediment 0.0994 3.89e+004 0 Persistence Time: 1.9e+003 hr
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