Try beta.chemspider
2-{2-[4-(2-Phenylethyl)-1-piperazinyl]ethyl}quinoline
c1ccc(cc1)CCN2CCN(CC2)CCc3ccc4ccccc4n3
InChI=1S/C23H27N3/c1-2-6-20(7-3-1)12-14-25-16-18-26(19-17-25)15-13-22-11-10-21-8-4-5-9-23(21)24-22/h1-11H,12-19H2
KUIHHXDVPFEUOQ-UHFFFAOYSA-N
CSID:2307822, http://www.chemspider.com/Chemical-Structure.2307822.html (accessed 00:49, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.47 (Adapted Stein & Brown method) Melting Pt (deg C): 201.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-009 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 57.49 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 207.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-014 atm-m3/mole Group Method: 1.09E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.241E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -12.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4100 Biowin2 (Non-Linear Model) : 0.0326 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7984 (months ) Biowin4 (Primary Survey Model) : 2.6411 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3286 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8168 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): 1.52E-005 Pa (1.14E-007 mm Hg) Log Koa (Koawin est ): 15.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.197 Octanol/air (Koa) model: 1.5E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.877 Mackay model : 0.94 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.0711 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.235E+006 Log Koc: 6.719 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 = 2.066 (BCF = 116.4) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.09E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.984E+011 hours (4.16E+010 days) Half-Life from Model Lake : 1.089E+013 hours (4.538E+011 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 5.95e-008 1.11 1000 Water 9.04 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.977 1.3e+004 0 Persistence Time: 2.85e+003 hr
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