3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid
Cc1c(c(c(cn1)CO)C(=O)O)O
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
HXACOUQIXZGNBF-UHFFFAOYSA-N
CSID:6467, http://www.chemspider.com/Chemical-Structure.6467.html (accessed 01:51, Nov 30, 2022)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.86 (Adapted Stein & Brown method) Melting Pt (deg C): 154.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-009 (Modified Grain method) MP (exp database): 247.5 deg C Subcooled liquid VP: 9.37E-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): 6.116e+004 log Kow used: -0.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 476.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Benzyl Alcohols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-016 atm-m3/mole Group Method: 7.56E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.419E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.07 (KowWin est) Log Kaw used: -13.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0118 Biowin2 (Non-Linear Model) : 0.9780 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8096 (weeks ) Biowin4 (Primary Survey Model) : 3.6731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7300 Biowin6 (MITI Non-Linear Model): 0.7346 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4817 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000125 Pa (9.37E-007 mm Hg) Log Koa (Koawin est ): 13.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.024 Octanol/air (Koa) model: 6.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.464 Mackay model : 0.658 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3378 E-12 cm3/molecule-sec Half-Life = 0.943 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.561 (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: -0.07 (estimated) Volatilization from Water: Henry LC: 8.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.57E+011 hours (3.987E+010 days) Half-Life from Model Lake : 1.044E+013 hours (4.35E+011 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 2.73e-007 22.6 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight