Try beta.chemspider
2-(Dihydroxymethylene)-3,4-dioxo-3,4-dihydro-2H-pyran-6-carboxylic acid
C1=C(OC(=C(O)O)C(=O)C1=O)C(=O)O
InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,12-13H,(H,10,11)
SELRUPTWVICDPZ-UHFFFAOYSA-N
CSID:4508467, http://www.chemspider.com/Chemical-Structure.4508467.html (accessed 23:01, Apr 23, 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) = -0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.02 (Adapted Stein & Brown method) Melting Pt (deg C): 187.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97E-011 (Modified Grain method) Subcooled liquid VP: 2.98E-009 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): 1.294e+005 log Kow used: -0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7811e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.215E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.09 (KowWin est) Log Kaw used: -13.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6951 Biowin2 (Non-Linear Model) : 0.4053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4328 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1938 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6279 Biowin6 (MITI Non-Linear Model): 0.4534 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9576 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): 3.97E-007 Pa (2.98E-009 mm Hg) Log Koa (Koawin est ): 13.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55 Octanol/air (Koa) model: 18.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.9452 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.570 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (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: -0.09 (estimated) Volatilization from Water: Henry LC: 2.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.125E+012 hours (1.302E+011 days) Half-Life from Model Lake : 3.41E+013 hours (1.421E+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 3.49e-006 4.83 1000 Water 34.1 208 1000 Soil 65.8 416 1000 Sediment 0.0595 1.87e+003 0 Persistence Time: 389 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight