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1-[(3-Phenyl-2-propen-1-ylidene)amino]pyridinium
c1ccc(cc1)C=CC=N[n+]2ccccc2
InChI=1S/C14H13N2/c1-3-8-14(9-4-1)10-7-11-15-16-12-5-2-6-13-16/h1-13H/q+1
XWLZBJJCQLXFBR-UHFFFAOYSA-N
CSID:3307891, http://www.chemspider.com/Chemical-Structure.3307891.html (accessed 01:49, May 10, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.41 (Adapted Stein & Brown method) Melting Pt (deg C): 70.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000151 (Modified Grain method) Subcooled liquid VP: 0.000404 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): 165.6 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4111.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.511E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -4.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7760 Biowin2 (Non-Linear Model) : 0.8625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7587 (weeks ) Biowin4 (Primary Survey Model) : 3.5507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1334 Biowin6 (MITI Non-Linear Model): 0.0865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2129 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): 0.0539 Pa (0.000404 mm Hg) Log Koa (Koawin est ): 7.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.57E-005 Octanol/air (Koa) model: 1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00201 Mackay model : 0.00444 Octanol/air (Koa) model: 0.000801 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.5432 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.1432 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.120 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.884 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00322 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.413E+004 Log Koc: 4.150 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 = 1.441 (BCF = 27.59) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 3.61E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2348 hours (97.82 days) Half-Life from Model Lake : 2.573E+004 hours (1072 days) Removal In Wastewater Treatment: Total removal: 4.22 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.208 2.07 1000 Water 26 360 1000 Soil 73.5 720 1000 Sediment 0.291 3.24e+003 0 Persistence Time: 457 hr
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