Try beta.chemspider
7-[1,3-Benzodioxol-5-yl(2-pyridinylamino)methyl]-8-quinolinol
c1ccnc(c1)NC(c2ccc3c(c2)OCO3)c4ccc5cccnc5c4O
InChI=1S/C22H17N3O3/c26-22-16(8-6-14-4-3-11-24-21(14)22)20(25-19-5-1-2-10-23-19)15-7-9-17-18(12-15)28-13-27-17/h1-12,20,26H,13H2,(H,23,25)
FLMWXEBHNKXLCZ-UHFFFAOYSA-N
CSID:2169089, http://www.chemspider.com/Chemical-Structure.2169089.html (accessed 03:50, Jul 6, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.12 (Adapted Stein & Brown method) Melting Pt (deg C): 233.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-012 (Modified Grain method) Subcooled liquid VP: 2.15E-010 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): 8.993 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.684E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -19.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5620 Biowin2 (Non-Linear Model) : 0.4001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9694 (months ) Biowin4 (Primary Survey Model) : 3.3787 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0207 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4040 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): 2.87E-008 Pa (2.15E-010 mm Hg) Log Koa (Koawin est ): 23.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 7.71E+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 = 139.8289 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.918 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 : 5.886E+005 Log Koc: 5.770 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 = 2.265 (BCF = 184) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 5.51E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.048E+018 hours (8.532E+016 days) Half-Life from Model Lake : 2.234E+019 hours (9.308E+017 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 1.66e-011 1.84 1000 Water 8.68 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.9e+003 hr
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