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7-Chloro-4-methyl-2-{[(2R)-2-phenylpropyl]amino}quinolinium
Clc1cc3c(cc1)c(cc(NC[C@@H](c2ccccc2)C)[nH+]3)C
InChI=1S/C19H19ClN2/c1-13-10-19(22-18-11-16(20)8-9-17(13)18)21-12-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,21,22)/p+1/t14-/m0/s1
YWUBAZNACHFIRS-AWEZNQCLSA-O
CSID:5769422, http://www.chemspider.com/Chemical-Structure.5769422.html (accessed 22:32, Jun 15, 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) = 6.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.79 (Adapted Stein & Brown method) Melting Pt (deg C): 167.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-008 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 0.0514 log Kow used: 6.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.029E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.22 (KowWin est) Log Kaw used: -8.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4208 Biowin2 (Non-Linear Model) : 0.0852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0430 (months ) Biowin4 (Primary Survey Model) : 2.9934 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2086 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9914 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): 0.000245 Pa (1.84E-006 mm Hg) Log Koa (Koawin est ): 14.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0122 Octanol/air (Koa) model: 160 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.306 Mackay model : 0.495 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.3033 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.727 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.419E+006 Log Koc: 6.152 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 = 4.092 (BCF = 1.236e+004) log Kow used: 6.22 (estimated) Volatilization from Water: Henry LC: 6.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.662E+007 hours (6.926E+005 days) Half-Life from Model Lake : 1.813E+008 hours (7.555E+006 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.12 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 0.000237 3.46 1000 Water 1.96 1.44e+003 1000 Soil 47.3 2.88e+003 1000 Sediment 50.7 1.3e+004 0 Persistence Time: 5.54e+003 hr
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