Try beta.chemspider
7-[(2-Fluorophenyl)(2-pyridinylamino)methyl]-8-quinolinol
c1ccc(c(c1)C(c2ccc3cccnc3c2O)Nc4ccccn4)F
InChI=1S/C21H16FN3O/c22-17-8-2-1-7-15(17)20(25-18-9-3-4-12-23-18)16-11-10-14-6-5-13-24-19(14)21(16)26/h1-13,20,26H,(H,23,25)
MUKYQISWKUJOTN-UHFFFAOYSA-N
CSID:2170143, http://www.chemspider.com/Chemical-Structure.2170143.html (accessed 04:39, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.04 (Adapted Stein & Brown method) Melting Pt (deg C): 210.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-011 (Modified Grain method) Subcooled liquid VP: 4.87E-009 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): 9.851 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38406 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.422E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -16.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4994 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7362 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2755 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3279 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 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): 6.49E-007 Pa (4.87E-009 mm Hg) Log Koa (Koawin est ): 20.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.62 Octanol/air (Koa) model: 1.06E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.4497 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.124E+006 Log Koc: 6.495 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 = 2.371 (BCF = 235.2) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 5.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.968E+015 hours (8.198E+013 days) Half-Life from Model Lake : 2.146E+016 hours (8.944E+014 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 2.36e-010 2.66 1000 Water 4.06 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.7 3.89e+004 0 Persistence Time: 8.11e+003 hr
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