Try beta.chemspider
3-Aminoisonicotinic acid
c1cncc(c1C(=O)O)N
InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)
FYEQKMAVRYRMBL-UHFFFAOYSA-N
CSID:404433, http://www.chemspider.com/Chemical-Structure.404433.html (accessed 05:12, Jun 4, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.26 (Adapted Stein & Brown method) Melting Pt (deg C): 112.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000127 (Modified Grain method) Subcooled liquid VP: 0.000912 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): 6.057e+004 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-014 atm-m3/mole Group Method: 2.08E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.811E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -11.688 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4703 Biowin2 (Non-Linear Model) : 0.4812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6327 (weeks-months) Biowin4 (Primary Survey Model) : 3.5291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5117 Biowin6 (MITI Non-Linear Model): 0.4151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1786 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): 0.122 Pa (0.000912 mm Hg) Log Koa (Koawin est ): 11.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E-005 Octanol/air (Koa) model: 0.177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00089 Mackay model : 0.00197 Octanol/air (Koa) model: 0.934 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0834 E-12 cm3/molecule-sec Half-Life = 1.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.878 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.17 (estimated) Volatilization from Water: Henry LC: 2.08E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.308E+010 hours (1.378E+009 days) Half-Life from Model Lake : 3.609E+011 hours (1.504E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.88e-007 31.8 1000 Water 45.5 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
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