Try beta.chemspider
4-(3-Pyridinyl)butanoic acid
c1cc(cnc1)CCCC(=O)O
InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)
MFYZACBRKCFXDV-UHFFFAOYSA-N
CSID:112, http://www.chemspider.com/Chemical-Structure.112.html (accessed 20:14, Apr 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.84 (Adapted Stein & Brown method) Melting Pt (deg C): 92.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000337 (Modified Grain method) Subcooled liquid VP: 0.00151 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): 1.412e+005 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1997e+005 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 : 1.02E-010 atm-m3/mole Group Method: 1.38E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.188E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -8.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6417 Biowin2 (Non-Linear Model) : 0.5610 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9097 (weeks ) Biowin4 (Primary Survey Model) : 3.9077 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4444 Biowin6 (MITI Non-Linear Model): 0.4125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2124 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): 0.201 Pa (0.00151 mm Hg) Log Koa (Koawin est ): 9.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E-005 Octanol/air (Koa) model: 0.00229 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000538 Mackay model : 0.00119 Octanol/air (Koa) model: 0.155 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8629 E-12 cm3/molecule-sec Half-Life = 2.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.07 Log Koc: 1.950 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: 1.59 (estimated) Volatilization from Water: Henry LC: 1.38E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.453E+007 hours (2.272E+006 days) Half-Life from Model Lake : 5.949E+008 hours (2.479E+007 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000284 52.8 1000 Water 27.9 360 1000 Soil 72 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 662 hr
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