Try beta.chemspider
2,3,4,5-Furantetracarboxylic acid
c1(c(c(oc1C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)
IREPGQRTQFRMQR-UHFFFAOYSA-N
CSID:207476, http://www.chemspider.com/Chemical-Structure.207476.html (accessed 14:52, Apr 26, 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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.09 (Adapted Stein & Brown method) Melting Pt (deg C): 210.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-010 (Modified Grain method) Subcooled liquid VP: 3.45E-008 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): 7234 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11775 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 : 8.82E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.630E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -19.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3388 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0112 (weeks ) Biowin4 (Primary Survey Model) : 3.5265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.4938 Biowin6 (MITI Non-Linear Model): 0.9948 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.8984 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): 4.6E-006 Pa (3.45E-008 mm Hg) Log Koa (Koawin est ): 20.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.652 Octanol/air (Koa) model: 2.97E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4933 E-12 cm3/molecule-sec Half-Life = 4.290 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 51.480 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1007 Log Koc: 3.003 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: 0.64 (estimated) Volatilization from Water: Henry LC: 8.82E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+018 hours (4.322E+016 days) Half-Life from Model Lake : 1.131E+019 hours (4.714E+017 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 7.44e-013 103 1000 Water 36.8 360 1000 Soil 63.1 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 593 hr
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