Try beta.chemspider
7-[(3-Phenoxyphenyl)(2-pyridinylamino)methyl]-8-quinolinol
c1ccc(cc1)Oc2cccc(c2)C(c3ccc4cccnc4c3O)Nc5ccccn5
InChI=1S/C27H21N3O2/c31-27-23(15-14-19-9-7-17-29-26(19)27)25(30-24-13-4-5-16-28-24)20-8-6-12-22(18-20)32-21-10-2-1-3-11-21/h1-18,25,31H,(H,28,30)
WJNJQDQWGRQWCD-UHFFFAOYSA-N
CSID:2197242, http://www.chemspider.com/Chemical-Structure.2197242.html (accessed 00:44, Jul 4, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.92 (Adapted Stein & Brown method) Melting Pt (deg C): 256.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-014 (Modified Grain method) Subcooled liquid VP: 8.61E-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): 0.08984 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.573E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -18.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5353 Biowin2 (Non-Linear Model) : 0.1770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9433 (months ) Biowin4 (Primary Survey Model) : 3.2371 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3294 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0084 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): 1.15E-009 Pa (8.61E-012 mm Hg) Log Koa (Koawin est ): 24.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+003 Octanol/air (Koa) model: 3.99E+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 = 110.1044 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.934E+007 Log Koc: 7.467 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 = 3.800 (BCF = 6316) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 1.04E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.153E+017 hours (4.804E+015 days) Half-Life from Model Lake : 1.258E+018 hours (5.241E+016 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 5.18e-009 2.33 1000 Water 2.83 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 44 1.3e+004 0 Persistence Time: 4.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight