Try beta.chemspider
7-[3-Pyridinyl(1-pyrrolidinyl)methyl]-8-quinolinol
c1cc2ccc(c(c2nc1)O)C(c3cccnc3)N4CCCC4
InChI=1S/C19H19N3O/c23-19-16(8-7-14-5-4-10-21-17(14)19)18(22-11-1-2-12-22)15-6-3-9-20-13-15/h3-10,13,18,23H,1-2,11-12H2
OLNKPGCDXJMUOP-UHFFFAOYSA-N
CSID:3267341, http://www.chemspider.com/Chemical-Structure.3267341.html (accessed 20:53, Apr 30, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.31 (Adapted Stein & Brown method) Melting Pt (deg C): 193.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.75E-010 (Modified Grain method) Subcooled liquid VP: 4.57E-008 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): 4.102e+004 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.592E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -15.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3581 Biowin2 (Non-Linear Model) : 0.0137 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1117 (months ) Biowin4 (Primary Survey Model) : 3.1401 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1074 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8228 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): 6.09E-006 Pa (4.57E-008 mm Hg) Log Koa (Koawin est ): 18.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.492 Octanol/air (Koa) model: 1E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.7779 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.765 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.915E+006 Log Koc: 6.282 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 = 1.403 (BCF = 25.3) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 3.22E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.177E+014 hours (1.324E+013 days) Half-Life from Model Lake : 3.466E+015 hours (1.444E+014 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 4.5e-010 1.53 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.54e+003 hr
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