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3-Formyl-2-pyridinaminium
c1cc(c(nc1)[NH3+])C=O
InChI=1S/C6H6N2O/c7-6-5(4-9)2-1-3-8-6/h1-4H,(H2,7,8)/p+1
NXMFJCRMSDRXLD-UHFFFAOYSA-O
CSID:1236848, http://www.chemspider.com/Chemical-Structure.1236848.html (accessed 13:53, Apr 24, 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) = -4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.92 (Adapted Stein & Brown method) Melting Pt (deg C): 164.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-007 (Modified Grain method) Subcooled liquid VP: 9.88E-006 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): 1e+006 log Kow used: -4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.79e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.882E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.08 (KowWin est) Log Kaw used: -16.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8190 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7352 (weeks-months) Biowin4 (Primary Survey Model) : 3.8480 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7391 Biowin6 (MITI Non-Linear Model): 0.8665 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8757 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): 0.00132 Pa (9.88E-006 mm Hg) Log Koa (Koawin est ): 12.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00228 Octanol/air (Koa) model: 0.867 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.076 Mackay model : 0.154 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9181 E-12 cm3/molecule-sec Half-Life = 0.632 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.027 Log Koc: 0.956 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: -4.08 (estimated) Volatilization from Water: Henry LC: 5.76E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.128E+015 hours (4.7E+013 days) Half-Life from Model Lake : 1.23E+016 hours (5.127E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.92e-012 15.2 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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