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- Double-bond stereo
1-Ethyl-4-[(E)-2-(2,3,4-trimethoxyphenyl)vinyl]pyridinium
CC[n+]1ccc(cc1)/C=C/c2ccc(c(c2OC)OC)OC
InChI=1S/C18H22NO3/c1-5-19-12-10-14(11-13-19)6-7-15-8-9-16(20-2)18(22-4)17(15)21-3/h6-13H,5H2,1-4H3/q+1/b7-6+
HVMDOHTUNMABGN-VOTSOKGWSA-N
CSID:592297, http://www.chemspider.com/Chemical-Structure.592297.html (accessed 13:45, May 2, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.96 (Adapted Stein & Brown method) Melting Pt (deg C): 144.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-007 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 5.875 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.279E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -7.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0003 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3610 (weeks-months) Biowin4 (Primary Survey Model) : 3.6457 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5169 Biowin6 (MITI Non-Linear Model): 0.2905 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3582 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): 0.00139 Pa (1.04E-005 mm Hg) Log Koa (Koawin est ): 11.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00216 Octanol/air (Koa) model: 0.0491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0725 Mackay model : 0.148 Octanol/air (Koa) model: 0.797 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.2058 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 260.8058 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.528 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 = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.099E+005 Log Koc: 5.041 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 = 2.292 (BCF = 195.7) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 9.49E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.069E+006 hours (4.455E+004 days) Half-Life from Model Lake : 1.166E+007 hours (4.86E+005 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.00603 0.692 1000 Water 12.3 900 1000 Soil 85.4 1.8e+003 1000 Sediment 2.25 8.1e+003 0 Persistence Time: 1.64e+003 hr
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