5-Butoxy-2-pyridinecarboxylic acid
CCCCOc1ccc(nc1)C(=O)O
InChI=1S/C10H13NO3/c1-2-3-6-14-8-4-5-9(10(12)13)11-7-8/h4-5,7H,2-3,6H2,1H3,(H,12,13)
XXOUHKWIQVEQIH-UHFFFAOYSA-N
CSID:151745, http://www.chemspider.com/Chemical-Structure.151745.html (accessed 02:04, Sep 22, 2023)
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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.28 (Adapted Stein & Brown method) Melting Pt (deg C): 115.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-005 (Modified Grain method) Subcooled liquid VP: 0.000346 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): 565.3 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5014.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.986E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -9.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9172 Biowin2 (Non-Linear Model) : 0.9940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8817 (weeks ) Biowin4 (Primary Survey Model) : 3.9013 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8434 Biowin6 (MITI Non-Linear Model): 0.8660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3151 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): 0.0461 Pa (0.000346 mm Hg) Log Koa (Koawin est ): 11.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E-005 Octanol/air (Koa) model: 0.0532 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00234 Mackay model : 0.00518 Octanol/air (Koa) model: 0.81 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3757 E-12 cm3/molecule-sec Half-Life = 0.744 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.928 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.72 Log Koc: 1.811 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: 2.24 (estimated) Volatilization from Water: Henry LC: 1.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.174E+007 hours (1.739E+006 days) Half-Life from Model Lake : 4.553E+008 hours (1.897E+007 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.000365 17.9 1000 Water 20.5 360 1000 Soil 79.4 720 1000 Sediment 0.0969 3.24e+003 0 Persistence Time: 733 hr
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