Try beta.chemspider
7-[Phenyl(8-quinolinylamino)methyl]-8-quinolinol
c1ccc(cc1)C(c2ccc3cccnc3c2O)Nc4cccc5c4nccc5
InChI=1S/C25H19N3O/c29-25-20(14-13-19-11-6-16-27-24(19)25)22(17-7-2-1-3-8-17)28-21-12-4-9-18-10-5-15-26-23(18)21/h1-16,22,28-29H
RBSPENDGIMQZGB-UHFFFAOYSA-N
CSID:225210, http://www.chemspider.com/Chemical-Structure.225210.html (accessed 20:55, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.61 (Adapted Stein & Brown method) Melting Pt (deg C): 244.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-013 (Modified Grain method) Subcooled liquid VP: 4.44E-011 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): 0.03821 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0085616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.405E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -17.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5780 Biowin2 (Non-Linear Model) : 0.1750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3085 (weeks-months) Biowin4 (Primary Survey Model) : 3.2394 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3825 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6366 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): 5.92E-009 Pa (4.44E-011 mm Hg) Log Koa (Koawin est ): 23.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 507 Octanol/air (Koa) model: 2.47E+010 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 = 222.8079 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 1.282E+008 Log Koc: 8.108 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 = 3.369 (BCF = 2339) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 4.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.457E+016 hours (1.024E+015 days) Half-Life from Model Lake : 2.68E+017 hours (1.117E+016 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 8.27e-009 1.15 1000 Water 6.66 900 1000 Soil 65.8 1.8e+003 1000 Sediment 27.5 8.1e+003 0 Persistence Time: 2.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight