- Charge
1-({8-Hydroxy-5-[(phenylsulfanyl)methyl]-7-quinolinyl}methyl)piperidinium
Oc1c(cc(c2cccnc12)CSc3ccccc3)C[NH+]4CCCCC4
InChI=1S/C22H24N2OS/c25-22-17(15-24-12-5-2-6-13-24)14-18(20-10-7-11-23-21(20)22)16-26-19-8-3-1-4-9-19/h1,3-4,7-11,14,25H,2,5-6,12-13,15-16H2/p+1
QURYOPJBWDSJPG-UHFFFAOYSA-O
CSID:5338549, http://www.chemspider.com/Chemical-Structure.5338549.html (accessed 07:11, Apr 20, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.39 (Adapted Stein & Brown method) Melting Pt (deg C): 221.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-012 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 8.897 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25952 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 : 9.51E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.787E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -14.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6127 Biowin2 (Non-Linear Model) : 0.1568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2172 (months ) Biowin4 (Primary Survey Model) : 3.0784 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3317 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4135 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): 1.48E-007 Pa (1.11E-009 mm Hg) Log Koa (Koawin est ): 19.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.3 Octanol/air (Koa) model: 7.76E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.7507 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.153E+007 Log Koc: 7.062 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 = 3.216 (BCF = 1643) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 9.51E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.175E+013 hours (4.898E+011 days) Half-Life from Model Lake : 1.282E+014 hours (5.343E+012 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 4.18e-007 1.07 1000 Water 5.8 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 21.5 1.3e+004 0 Persistence Time: 3.62e+003 hr
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