Try beta.chemspider
2-Oxo-2H-pyran-5-carboxylic acid
c1cc(=O)occ1C(=O)O
InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
ORGPJDKNYMVLFL-UHFFFAOYSA-N
CSID:61449, http://www.chemspider.com/Chemical-Structure.61449.html (accessed 03:54, Jul 8, 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) = -0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.51 (Adapted Stein & Brown method) Melting Pt (deg C): 88.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-006 (Modified Grain method) MP (exp database): 207.5 dec deg C Subcooled liquid VP: 0.000652 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): 1e+006 log Kow used: -0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.399E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.93 (KowWin est) Log Kaw used: -7.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9277 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3944 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2601 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8388 Biowin6 (MITI Non-Linear Model): 0.8954 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9741 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): 0.0869 Pa (0.000652 mm Hg) Log Koa (Koawin est ): 6.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.45E-005 Octanol/air (Koa) model: 4.9E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00124 Mackay model : 0.00275 Octanol/air (Koa) model: 3.92E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.7950 E-12 cm3/molecule-sec Half-Life = 0.450 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.394 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.002 (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: -0.93 (estimated) Volatilization from Water: Henry LC: 1.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.813E+005 hours (2.005E+004 days) Half-Life from Model Lake : 5.25E+006 hours (2.188E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0504 8.19 1000 Water 34.7 208 1000 Soil 65.2 416 1000 Sediment 0.0601 1.87e+003 0 Persistence Time: 379 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight