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2-{2-[4-(Dimethylamino)phenyl]vinyl}-1,7-dimethylquinolinium
Cc1ccc2ccc([n+](c2c1)C)C=Cc3ccc(cc3)N(C)C
InChI=1S/C21H23N2/c1-16-5-9-18-10-14-20(23(4)21(18)15-16)13-8-17-6-11-19(12-7-17)22(2)3/h5-15H,1-4H3/q+1
CKCXBLGUBZLMAG-UHFFFAOYSA-N
CSID:2398678, http://www.chemspider.com/Chemical-Structure.2398678.html (accessed 00:50, May 7, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.38 (Adapted Stein & Brown method) Melting Pt (deg C): 161.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.9E-008 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 0.09799 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.404E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -6.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4525 Biowin2 (Non-Linear Model) : 0.0499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1990 (months ) Biowin4 (Primary Survey Model) : 3.0534 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1464 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8552 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): 0.0002 Pa (1.5E-006 mm Hg) Log Koa (Koawin est ): 12.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.015 Octanol/air (Koa) model: 0.904 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.351 Mackay model : 0.545 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.7112 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 286.3112 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.631 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.898 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): 0.448 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.945E+005 Log Koc: 5.469 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 = 3.878 (BCF = 7558) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 5.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.723E+005 hours (7178 days) Half-Life from Model Lake : 1.88E+006 hours (7.831E+004 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.00629 0.648 1000 Water 3.04 1.44e+003 1000 Soil 41.1 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 3.96e+003 hr
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