Try beta.chemspider
2-(Carboxyacetyl)benzoic acid
c1ccc(c(c1)C(=O)CC(=O)O)C(=O)O
InChI=1S/C10H8O5/c11-8(5-9(12)13)6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
UFTYDYPGWHGYKH-UHFFFAOYSA-N
CSID:720478, http://www.chemspider.com/Chemical-Structure.720478.html (accessed 21:13, Apr 25, 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) = 0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.24 (Adapted Stein & Brown method) Melting Pt (deg C): 162.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-007 (Modified Grain method) Subcooled liquid VP: 9.7E-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): 3.938e+004 log Kow used: 0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.173e+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 : 1.47E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.608E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.47 (KowWin est) Log Kaw used: -13.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9048 Biowin2 (Non-Linear Model) : 0.9349 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1691 (weeks ) Biowin4 (Primary Survey Model) : 3.9185 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8510 Biowin6 (MITI Non-Linear Model): 0.8628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5408 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): 0.00129 Pa (9.7E-006 mm Hg) Log Koa (Koawin est ): 13.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00232 Octanol/air (Koa) model: 12.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0773 Mackay model : 0.157 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0503 E-12 cm3/molecule-sec Half-Life = 5.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 62.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.76 Log Koc: 1.357 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: 0.47 (estimated) Volatilization from Water: Henry LC: 1.47E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.747E+011 hours (2.394E+010 days) Half-Life from Model Lake : 6.269E+012 hours (2.612E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.76e-008 125 1000 Water 37.5 360 1000 Soil 62.4 720 1000 Sediment 0.0705 3.24e+003 0 Persistence Time: 589 hr
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