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2-(4-Phenyl-1-piperazinyl)quinolinium
c1cc([nH+]c2ccccc12)N4CCN(c3ccccc3)CC4
InChI=1S/C19H19N3/c1-2-7-17(8-3-1)21-12-14-22(15-13-21)19-11-10-16-6-4-5-9-18(16)20-19/h1-11H,12-15H2/p+1
DSMOSKINKSCNJC-UHFFFAOYSA-O
CSID:5954408, http://www.chemspider.com/Chemical-Structure.5954408.html (accessed 01:32, Jul 7, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.05 (Adapted Stein & Brown method) Melting Pt (deg C): 179.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-008 (Modified Grain method) Subcooled liquid VP: 1.62E-006 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): 1.428 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 163.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.067E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -9.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3273 Biowin2 (Non-Linear Model) : 0.0230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0721 (months ) Biowin4 (Primary Survey Model) : 2.8591 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1491 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6252 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): 0.000216 Pa (1.62E-006 mm Hg) Log Koa (Koawin est ): 14.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0139 Octanol/air (Koa) model: 38.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.334 Mackay model : 0.526 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 389.2909 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.782 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.396E+005 Log Koc: 5.145 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 = 2.903 (BCF = 799.7) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 7.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+008 hours (5.57E+006 days) Half-Life from Model Lake : 1.458E+009 hours (6.077E+007 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 5.28e-005 0.66 1000 Water 7.24 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 10.8 1.3e+004 0 Persistence Time: 3.2e+003 hr
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