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3-{[(4-Fluorobenzyl){[1-(2-phenylethyl)-1H-tetrazol-5-yl]methyl}amino]methyl}-7-methoxy-2(1H)-quinolinone
COc1ccc2cc(c(=O)[nH]c2c1)CN(Cc3ccc(cc3)F)Cc4nnnn4CCc5ccccc5
InChI=1S/C28H27FN6O2/c1-37-25-12-9-22-15-23(28(36)30-26(22)16-25)18-34(17-21-7-10-24(29)11-8-21)19-27-31-32-33-35(27)14-13-20-5-3-2-4-6-20/h2-12,15-16H,13-14,17-19H2,1H3,(H,30,36)
JUMAMSGSPHBNKW-UHFFFAOYSA-N
CSID:1209038, http://www.chemspider.com/Chemical-Structure.1209038.html (accessed 05:12, Jun 5, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.17 (Adapted Stein & Brown method) Melting Pt (deg C): 297.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-016 (Modified Grain method) Subcooled liquid VP: 5E-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): 0.6345 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69941 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 : 6.00E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.715E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -17.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0198 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2705 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0728 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4797 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7932 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): 6.67E-011 Pa (5E-013 mm Hg) Log Koa (Koawin est ): 21.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5E+004 Octanol/air (Koa) model: 3.89E+008 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 = 325.6008 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.652 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 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 : 4.231E+007 Log Koc: 7.626 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 = 2.061 (BCF = 115) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 6E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.179E+016 hours (9.078E+014 days) Half-Life from Model Lake : 2.377E+017 hours (9.904E+015 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 4.21e-007 0.567 1000 Water 4.62 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.646 3.89e+004 0 Persistence Time: 7.7e+003 hr
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