- Charge
- Double-bond stereo
1-(Carboxymethyl)-4-[(E)-2-phenylvinyl]pyridinium
c1ccc(cc1)/C=C/c2cc[n+](cc2)CC(=O)O
InChI=1S/C15H13NO2/c17-15(18)12-16-10-8-14(9-11-16)7-6-13-4-2-1-3-5-13/h1-11H,12H2/p+1/b7-6+
VFORMBHYTYDKEY-VOTSOKGWSA-O
CSID:4512802, http://www.chemspider.com/Chemical-Structure.4512802.html (accessed 13:25, Mar 28, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.84 (Adapted Stein & Brown method) Melting Pt (deg C): 150.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-007 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 607.7 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2330 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.887E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -8.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8339 Biowin2 (Non-Linear Model) : 0.8848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0548 (weeks ) Biowin4 (Primary Survey Model) : 3.8915 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3142 Biowin6 (MITI Non-Linear Model): 0.1533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2611 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): 0.0014 Pa (1.05E-005 mm Hg) Log Koa (Koawin est ): 11.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00214 Octanol/air (Koa) model: 0.0574 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0718 Mackay model : 0.146 Octanol/air (Koa) model: 0.821 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.8015 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.4015 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.146 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.904 Hrs (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): 0.109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3296 Log Koc: 3.518 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 = 0.500 (BCF = 3.162) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 2.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.531E+007 hours (1.471E+006 days) Half-Life from Model Lake : 3.852E+008 hours (1.605E+007 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.000512 1.45 1000 Water 19.4 360 1000 Soil 80.5 720 1000 Sediment 0.114 3.24e+003 0 Persistence Time: 744 hr
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