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1-[2-(2,3-Dihydro-1H-indol-3-yl)ethyl]-3-ethylpyridinium
CCc1ccc[n+](c1)CCC2CNc3c2cccc3
InChI=1S/C17H21N2/c1-2-14-6-5-10-19(13-14)11-9-15-12-18-17-8-4-3-7-16(15)17/h3-8,10,13,15,18H,2,9,11-12H2,1H3/q+1
KDYWGFDFVVEVBZ-UHFFFAOYSA-N
CSID:383585, http://www.chemspider.com/Chemical-Structure.383585.html (accessed 09:14, Aug 1, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.92 (Adapted Stein & Brown method) Melting Pt (deg C): 135.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-006 (Modified Grain method) Subcooled liquid VP: 3E-005 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): 3.099 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.507E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -6.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5025 Biowin2 (Non-Linear Model) : 0.2072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3546 (weeks-months) Biowin4 (Primary Survey Model) : 3.2367 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0801 Biowin6 (MITI Non-Linear Model): 0.0219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5559 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): 0.004 Pa (3E-005 mm Hg) Log Koa (Koawin est ): 10.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00075 Octanol/air (Koa) model: 0.0186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0264 Mackay model : 0.0566 Octanol/air (Koa) model: 0.598 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.6321 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.986 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.029E+004 Log Koc: 4.702 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 = 2.784 (BCF = 608.1) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 1.07E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.71E+004 hours (3629 days) Half-Life from Model Lake : 9.503E+005 hours (3.96E+004 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.0497 3.97 1000 Water 11.7 900 1000 Soil 79.1 1.8e+003 1000 Sediment 9.16 8.1e+003 0 Persistence Time: 1.63e+003 hr
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