2-Ethyl-4-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methoxy}quinoline
CCc1cc(c2ccccc2n1)OCc3ccc(cc3)c4ccccc4c5n[nH]nn5
InChI=1S/C25H21N5O/c1-2-19-15-24(22-9-5-6-10-23(22)26-19)31-16-17-11-13-18(14-12-17)20-7-3-4-8-21(20)25-27-29-30-28-25/h3-15H,2,16H2,1H3,(H,27,28,29,30)
FSJCYXPMWQPVOS-UHFFFAOYSA-N
CSID:117041, http://www.chemspider.com/Chemical-Structure.117041.html (accessed 11:17, Apr 20, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.52 (Adapted Stein & Brown method) Melting Pt (deg C): 278.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.47E-015 (Modified Grain method) Subcooled liquid VP: 6E-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): 0.172 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.952E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -12.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7401 Biowin2 (Non-Linear Model) : 0.5120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1657 (months ) Biowin4 (Primary Survey Model) : 3.2684 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3090 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4352 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): 8E-010 Pa (6E-012 mm Hg) Log Koa (Koawin est ): 17.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.75E+003 Octanol/air (Koa) model: 2.02E+005 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 = 75.8579 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.692 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.327E+008 Log Koc: 8.123 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 = 3.091 (BCF = 1232) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 2.47E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.785E+011 hours (1.994E+010 days) Half-Life from Model Lake : 5.22E+012 hours (2.175E+011 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.00277 3.38 1000 Water 6.57 1.44e+003 1000 Soil 76.6 2.88e+003 1000 Sediment 16.8 1.3e+004 0 Persistence Time: 3.33e+003 hr
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