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1-Methyl-2-[(E)-2-(9-methyl-9H-carbazol-2-yl)vinyl]pyridinium
Cn1c2ccccc2c3c1cc(cc3)/C=C/c4cccc[n+]4C
InChI=1S/C21H19N2/c1-22-14-6-5-7-17(22)12-10-16-11-13-19-18-8-3-4-9-20(18)23(2)21(19)15-16/h3-15H,1-2H3/q+1
NKXFXTUZHIVKGD-UHFFFAOYSA-N
CSID:4990466, http://www.chemspider.com/Chemical-Structure.4990466.html (accessed 11:17, Jun 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.00 (Adapted Stein & Brown method) Melting Pt (deg C): 178.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-008 (Modified Grain method) Subcooled liquid VP: 8.69E-007 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): 0.01231 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.976E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -6.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3997 Biowin2 (Non-Linear Model) : 0.0303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2827 (weeks-months) Biowin4 (Primary Survey Model) : 3.1278 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1598 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5947 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): 0.000116 Pa (8.69E-007 mm Hg) Log Koa (Koawin est ): 12.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0259 Octanol/air (Koa) model: 0.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.483 Mackay model : 0.674 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.8008 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 265.4008 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.872 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.017 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.98E+005 Log Koc: 5.697 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 = 3.711 (BCF = 5141) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 4.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.106E+005 hours (8776 days) Half-Life from Model Lake : 2.298E+006 hours (9.574E+004 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.0113 0.684 1000 Water 5.25 900 1000 Soil 43.9 1.8e+003 1000 Sediment 50.9 8.1e+003 0 Persistence Time: 2.32e+003 hr
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