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3-{[{[1-(4-Methoxybenzyl)-1H-tetrazol-5-yl]methyl}(2-thienylmethyl)amino]methyl}-7-methyl-2(1H)-quinolinone
Cc1ccc2cc(c(=O)[nH]c2c1)CN(Cc3cccs3)Cc4nnnn4Cc5ccc(cc5)OC
InChI=1S/C26H26N6O2S/c1-18-5-8-20-13-21(26(33)27-24(20)12-18)15-31(16-23-4-3-11-35-23)17-25-28-29-30-32(25)14-19-6-9-22(34-2)10-7-19/h3-13H,14-17H2,1-2H3,(H,27,33)
DDQWTWMDBQUMMA-UHFFFAOYSA-N
CSID:990665, http://www.chemspider.com/Chemical-Structure.990665.html (accessed 15:31, Apr 26, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.56 (Adapted Stein & Brown method) Melting Pt (deg C): 301.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-016 (Modified Grain method) Subcooled liquid VP: 2.99E-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): 1.431 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.087E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -18.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7074 Biowin2 (Non-Linear Model) : 0.3527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6819 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0717 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4859 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1038 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): 3.99E-011 Pa (2.99E-013 mm Hg) Log Koa (Koawin est ): 21.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E+004 Octanol/air (Koa) model: 4.71E+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 = 279.1994 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.583 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 : 1.244E+007 Log Koc: 7.095 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 = 1.811 (BCF = 64.73) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 2.32E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.567E+016 hours (2.32E+015 days) Half-Life from Model Lake : 6.073E+017 hours (2.53E+016 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 3.01e-007 0.631 1000 Water 5.53 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 0.31 3.89e+004 0 Persistence Time: 7.15e+003 hr
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