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- Charge
- Double-bond stereo
1-Hexyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)vinyl]pyridinium
O(c2ccc(\C=C\c1[n+](cccc1)CCCCCC)c(OC)c2OC)C
InChI=1S/C22H30NO3/c1-5-6-7-9-16-23-17-10-8-11-19(23)14-12-18-13-15-20(24-2)22(26-4)21(18)25-3/h8,10-15,17H,5-7,9,16H2,1-4H3/q+1/b14-12+
AYZVARJBOOLKSG-WYMLVPIESA-N
CSID:4826725, http://www.chemspider.com/Chemical-Structure.4826725.html (accessed 09:31, Jul 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.38 (Adapted Stein & Brown method) Melting Pt (deg C): 170.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-008 (Modified Grain method) Subcooled liquid VP: 7.59E-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): 0.05719 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.080607 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.977E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -6.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0820 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months) Biowin4 (Primary Survey Model) : 3.8338 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5477 Biowin6 (MITI Non-Linear Model): 0.3112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1444 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): 0.000101 Pa (7.59E-007 mm Hg) Log Koa (Koawin est ): 12.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0296 Octanol/air (Koa) model: 1.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.517 Mackay model : 0.703 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.8086 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 266.4086 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.756 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.907 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): 0.61 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.299E+006 Log Koc: 6.114 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 = 3.804 (BCF = 6370) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 2.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.747E+005 hours (1.561E+004 days) Half-Life from Model Lake : 4.088E+006 hours (1.703E+005 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.00947 0.682 1000 Water 4.5 900 1000 Soil 42.5 1.8e+003 1000 Sediment 53 8.1e+003 0 Persistence Time: 2.52e+003 hr
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