4-[(3-Pyridinylcarbonyl)amino]butanoic acid
c1cc(cnc1)C(=O)NCCCC(=O)O
InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)
NAJVRARAUNYNDX-UHFFFAOYSA-N
CSID:54634, http://www.chemspider.com/Chemical-Structure.54634.html (accessed 13:34, Mar 29, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.02 (Adapted Stein & Brown method) Melting Pt (deg C): 173.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-008 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 1184 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 8.34E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.122E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -14.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7767 Biowin2 (Non-Linear Model) : 0.8517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8353 (weeks ) Biowin4 (Primary Survey Model) : 4.1196 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5481 Biowin6 (MITI Non-Linear Model): 0.4611 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7923 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): 0.000427 Pa (3.2E-006 mm Hg) Log Koa (Koawin est ): 14.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00703 Octanol/air (Koa) model: 128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.203 Mackay model : 0.36 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3421 E-12 cm3/molecule-sec Half-Life = 0.802 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.75 Log Koc: 1.376 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: 0.25 (estimated) Volatilization from Water: Henry LC: 8.34E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.013E+013 hours (4.221E+011 days) Half-Life from Model Lake : 1.105E+014 hours (4.605E+012 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 2.59e-009 19.2 1000 Water 38.1 360 1000 Soil 61.9 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
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