5,7-Dimethoxy-3-(4-pyridinyl)quinoline
COc1cc2c(cc(cn2)c3ccncc3)c(c1)OC
InChI=1S/C16H14N2O2/c1-19-13-8-15-14(16(9-13)20-2)7-12(10-18-15)11-3-5-17-6-4-11/h3-10H,1-2H3
HBXDLZBPKJEWHZ-UHFFFAOYSA-N
CSID:3027, http://www.chemspider.com/Chemical-Structure.3027.html (accessed 06:34, Sep 25, 2023)
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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.81 (Adapted Stein & Brown method) Melting Pt (deg C): 163.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-007 (Modified Grain method) Subcooled liquid VP: 3.83E-006 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): 66.57 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-013 atm-m3/mole Group Method: 9.09E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.527E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -11.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7300 Biowin2 (Non-Linear Model) : 0.8895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2803 (weeks-months) Biowin4 (Primary Survey Model) : 3.5990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3434 Biowin6 (MITI Non-Linear Model): 0.1217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9106 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): 0.000511 Pa (3.83E-006 mm Hg) Log Koa (Koawin est ): 13.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00587 Octanol/air (Koa) model: 18.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.175 Mackay model : 0.32 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.5835 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.59E+004 Log Koc: 4.555 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 = 1.518 (BCF = 32.92) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 9.09E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.051E+007 hours (4.379E+005 days) Half-Life from Model Lake : 1.147E+008 hours (4.778E+006 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 0.000885 2.04 1000 Water 13.4 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.235 8.1e+003 0 Persistence Time: 1.74e+003 hr
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