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3-(3-Hydroxypropyl)-1-(isonicotinoylamino)pyridinium
O=C(N[n+]1cccc(c1)CCCO)c2ccncc2
InChI=1S/C14H15N3O2/c18-10-2-4-12-3-1-9-17(11-12)16-14(19)13-5-7-15-8-6-13/h1,3,5-9,11,18H,2,4,10H2/p+1
WBXMYBHALZUTKP-UHFFFAOYSA-O
CSID:8168200, http://www.chemspider.com/Chemical-Structure.8168200.html (accessed 23:26, Jun 15, 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) = 0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.56 (Adapted Stein & Brown method) Melting Pt (deg C): 196.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-011 (Modified Grain method) Subcooled liquid VP: 1.93E-009 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): 5501 log Kow used: 0.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.847E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (KowWin est) Log Kaw used: -16.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6834 Biowin2 (Non-Linear Model) : 0.3538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4993 (weeks-months) Biowin4 (Primary Survey Model) : 3.5172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1802 Biowin6 (MITI Non-Linear Model): 0.0635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7767 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): 2.57E-007 Pa (1.93E-009 mm Hg) Log Koa (Koawin est ): 17.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 5.14E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9794 E-12 cm3/molecule-sec Half-Life = 1.340 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.085 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 699.6 Log Koc: 2.845 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: 0.69 (estimated) Volatilization from Water: Henry LC: 5.72E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.645E+015 hours (6.854E+013 days) Half-Life from Model Lake : 1.795E+016 hours (7.478E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.62e-009 32.2 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.02e+003 hr
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