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1-Allyl-3-(6-methyl-1H-indol-2-yl)pyridinium
Cc1ccc2cc([nH]c2c1)c3ccc[n+](c3)CC=C
InChI=1S/C17H17N2/c1-3-8-19-9-4-5-15(12-19)17-11-14-7-6-13(2)10-16(14)18-17/h3-7,9-12,18H,1,8H2,2H3/q+1
AHWOCQYANYLPHO-UHFFFAOYSA-N
CSID:803108, http://www.chemspider.com/Chemical-Structure.803108.html (accessed 13:01, Apr 25, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.43 (Adapted Stein & Brown method) Melting Pt (deg C): 159.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-007 (Modified Grain method) Subcooled liquid VP: 3.12E-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): 2.98 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.442E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -6.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6835 Biowin2 (Non-Linear Model) : 0.5113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5733 (weeks-months) Biowin4 (Primary Survey Model) : 3.4195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1455 Biowin6 (MITI Non-Linear Model): 0.0527 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4937 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): 0.000416 Pa (3.12E-006 mm Hg) Log Koa (Koawin est ): 11.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00721 Octanol/air (Koa) model: 0.0811 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.207 Mackay model : 0.366 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.0128 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.563 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.017E+004 Log Koc: 4.846 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 = 2.819 (BCF = 659.8) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 2.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.362E+005 hours (1.401E+004 days) Half-Life from Model Lake : 3.668E+006 hours (1.528E+005 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.0154 1.07 1000 Water 11.7 900 1000 Soil 78 1.8e+003 1000 Sediment 10.3 8.1e+003 0 Persistence Time: 1.62e+003 hr
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