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4-Oxo-4-(3-pyridinyl)butanoic acid
c1cc(cnc1)C(=O)CCC(=O)O
InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
JGSUNMCABQUBOY-UHFFFAOYSA-N
CSID:424, http://www.chemspider.com/Chemical-Structure.424.html (accessed 20:54, Apr 24, 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) = 0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.21 (Adapted Stein & Brown method) Melting Pt (deg C): 116.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-005 (Modified Grain method) Subcooled liquid VP: 0.000366 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): 8.771e+004 log Kow used: 0.23 (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 : 1.27E-013 atm-m3/mole Group Method: 1.69E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.228E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.23 (KowWin est) Log Kaw used: -11.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5872 Biowin2 (Non-Linear Model) : 0.2722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9312 (weeks ) Biowin4 (Primary Survey Model) : 3.9338 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5762 Biowin6 (MITI Non-Linear Model): 0.5500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9423 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): 0.0488 Pa (0.000366 mm Hg) Log Koa (Koawin est ): 11.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.15E-005 Octanol/air (Koa) model: 0.0804 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00222 Mackay model : 0.00489 Octanol/air (Koa) model: 0.865 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4509 E-12 cm3/molecule-sec Half-Life = 2.403 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.838 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00355 (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: 0.23 (estimated) Volatilization from Water: Henry LC: 1.69E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.637E+010 hours (1.932E+009 days) Half-Life from Model Lake : 5.059E+011 hours (2.108E+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 3.95e-007 57.7 1000 Water 38.1 360 1000 Soil 61.8 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
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