Try beta.chemspider
5-Chloro-7-[1-piperidinyl(2-pyridinyl)methyl]-8-quinolinol
c1ccnc(c1)C(c2cc(c3cccnc3c2O)Cl)N4CCCCC4
InChI=1S/C20H20ClN3O/c21-16-13-15(20(25)18-14(16)7-6-10-23-18)19(17-8-2-3-9-22-17)24-11-4-1-5-12-24/h2-3,6-10,13,19,25H,1,4-5,11-12H2
UUKXQRCKOJRJOL-UHFFFAOYSA-N
CSID:2731624, http://www.chemspider.com/Chemical-Structure.2731624.html (accessed 09:29, May 21, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.67 (Adapted Stein & Brown method) Melting Pt (deg C): 208.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.31E-011 (Modified Grain method) Subcooled liquid VP: 6.42E-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): 2261 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.655 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 : 3.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.505E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -15.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1526 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7980 (months ) Biowin4 (Primary Survey Model) : 2.9048 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2339 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2497 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): 8.56E-007 Pa (6.42E-009 mm Hg) Log Koa (Koawin est ): 19.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5 Octanol/air (Koa) model: 1.4E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.1374 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.909 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.841E+006 Log Koc: 6.766 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 = 2.278 (BCF = 189.5) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 3.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.474E+014 hours (1.448E+013 days) Half-Life from Model Lake : 3.79E+015 hours (1.579E+014 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 2.84e-009 1.82 1000 Water 8.66 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.88 1.3e+004 0 Persistence Time: 2.9e+003 hr
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