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4-[2-Methoxy-8-(3-pyridinylethynyl)-1H-imidazo[4,5-c]quinolin-1-yl]benzonitrile
N#Cc5ccc(n1c4c(nc1OC)cnc3ccc(C#Cc2cccnc2)cc34)cc5
InChI=1S/C25H15N5O/c1-31-25-29-23-16-28-22-11-8-17(4-5-19-3-2-12-27-15-19)13-21(22)24(23)30(25)20-9-6-18(14-26)7-10-20/h2-3,6-13,15-16H,1H3
DNLUVZFMNAQCGT-UHFFFAOYSA-N
CSID:9386832, http://www.chemspider.com/Chemical-Structure.9386832.html (accessed 15:32, May 11, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.43 (Adapted Stein & Brown method) Melting Pt (deg C): 284.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-015 (Modified Grain method) Subcooled liquid VP: 2.9E-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): 0.01767 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.084486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.169E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -19.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8408 Biowin2 (Non-Linear Model) : 0.9284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9574 (months ) Biowin4 (Primary Survey Model) : 3.2618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1497 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4304 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): 3.87E-010 Pa (2.9E-012 mm Hg) Log Koa (Koawin est ): 23.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+003 Octanol/air (Koa) model: 1.41E+011 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 = 31.7545 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.042 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 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 : 2.561E+006 Log Koc: 6.408 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 = 2.776 (BCF = 596.6) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 1.38E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.5E+017 hours (3.542E+016 days) Half-Life from Model Lake : 9.273E+018 hours (3.864E+017 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 3.81e-009 7.17 1000 Water 7.65 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.73 1.3e+004 0 Persistence Time: 3.1e+003 hr
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