Try beta.chemspider
4-(4-Methyl-1-piperazinyl)-2-(3-pyridinyl)quinoline
CN1CCN(CC1)c2cc(nc3c2cccc3)c4cccnc4
InChI=1S/C19H20N4/c1-22-9-11-23(12-10-22)19-13-18(15-5-4-8-20-14-15)21-17-7-3-2-6-16(17)19/h2-8,13-14H,9-12H2,1H3
OCEKOVHNNIVORN-UHFFFAOYSA-N
CSID:399063, http://www.chemspider.com/Chemical-Structure.399063.html (accessed 00:20, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.18 (Adapted Stein & Brown method) Melting Pt (deg C): 194.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-009 (Modified Grain method) Subcooled liquid VP: 2.74E-007 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): 897.6 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3390.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.053E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -13.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0375 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8027 (months ) Biowin4 (Primary Survey Model) : 2.8138 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2433 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0911 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): 3.65E-005 Pa (2.74E-007 mm Hg) Log Koa (Koawin est ): 16.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0821 Octanol/air (Koa) model: 5.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.748 Mackay model : 0.868 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.0466 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.037E+006 Log Koc: 6.016 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 = 1.210 (BCF = 16.22) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 3.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.202E+012 hours (1.334E+011 days) Half-Life from Model Lake : 3.493E+013 hours (1.456E+012 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 9.57e-009 1.01 1000 Water 14.9 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 0.123 1.3e+004 0 Persistence Time: 2.35e+003 hr
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