Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-[(R)-(4-Chlorophenyl)(8-hydroxy-7-quinolinyl)methyl]-4-methylpiperidinium
Clc1ccc(cc1)[C@H](c2c(O)c3ncccc3cc2)[NH+]4CCC(C)CC4
InChI=1S/C22H23ClN2O/c1-15-10-13-25(14-11-15)21(17-4-7-18(23)8-5-17)19-9-6-16-3-2-12-24-20(16)22(19)26/h2-9,12,15,21,26H,10-11,13-14H2,1H3/p+1/t21-/m1/s1
ADXJBCPBYXHIKG-OAQYLSRUSA-O
CSID:5457943, http://www.chemspider.com/Chemical-Structure.5457943.html (accessed 06:18, Jun 17, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.47 (Adapted Stein & Brown method) Melting Pt (deg C): 209.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-011 (Modified Grain method) Subcooled liquid VP: 5.38E-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): 4.014 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23971 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 : 3.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.120E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -12.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3010 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9834 (months ) Biowin4 (Primary Survey Model) : 2.9047 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2378 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9063 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): 7.17E-007 Pa (5.38E-009 mm Hg) Log Koa (Koawin est ): 18.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.18 Octanol/air (Koa) model: 5.52E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.3629 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.267E+006 Log Koc: 6.967 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 = 3.514 (BCF = 3268) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 3.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.494E+011 hours (1.456E+010 days) Half-Life from Model Lake : 3.811E+012 hours (1.588E+011 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 2.36e-006 1.42 1000 Water 4.17 1.44e+003 1000 Soil 62.1 2.88e+003 1000 Sediment 33.8 1.3e+004 0 Persistence Time: 4.24e+003 hr
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