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3-Benzoyl-1-({[(2E)-2-[(oxoammonio)methylene]-1(2H)-pyridinyl]methoxy}methyl)pyridinium
c1ccc(cc1)C(=O)c2ccc[n+](c2)COCN\3C=CC=C/C3=C\[NH+]=O
InChI=1S/C20H18N3O3/c24-20(17-7-2-1-3-8-17)18-9-6-11-22(14-18)15-26-16-23-12-5-4-10-19(23)13-21-25/h1-14H,15-16H2/q+1/p+1/b19-13+
JOKOICMSFDMHFL-CPNJWEJPSA-O
CSID:4588905, http://www.chemspider.com/Chemical-Structure.4588905.html (accessed 08:29, Apr 25, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.74 (Adapted Stein & Brown method) Melting Pt (deg C): 192.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-009 (Modified Grain method) Subcooled liquid VP: 3.34E-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): 2.932 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.146E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -11.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1640 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1653 (months ) Biowin4 (Primary Survey Model) : 3.0300 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0862 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8442 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): 4.45E-005 Pa (3.34E-007 mm Hg) Log Koa (Koawin est ): 15.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0674 Octanol/air (Koa) model: 615 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.709 Mackay model : 0.843 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.7020 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.555E+004 Log Koc: 4.407 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 = 1.467 (BCF = 29.28) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 7.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.41E+010 hours (5.875E+008 days) Half-Life from Model Lake : 1.538E+011 hours (6.409E+009 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 1.6e-006 1.15 1000 Water 8.62 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 2.02 1.3e+004 0 Persistence Time: 2.91e+003 hr
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