Try beta.chemspider
3,6-Dioxo-1,4-cyclohexadiene-1,4-dicarboxylic acid
C1=C(C(=O)C=C(C1=O)C(=O)O)C(=O)O
InChI=1S/C8H4O6/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)
YXUXCIBWQAOXRL-UHFFFAOYSA-N
CSID:21378339, http://www.chemspider.com/Chemical-Structure.21378339.html (accessed 23:55, May 9, 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) = -1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.89 (Adapted Stein & Brown method) Melting Pt (deg C): 171.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-007 (Modified Grain method) Subcooled liquid VP: 4.27E-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): 1e+006 log Kow used: -1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7111e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.355E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.72 (KowWin est) Log Kaw used: -17.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8132 Biowin2 (Non-Linear Model) : 0.6466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4500 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2915 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7389 Biowin6 (MITI Non-Linear Model): 0.7021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2788 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): 0.000569 Pa (4.27E-006 mm Hg) Log Koa (Koawin est ): 16.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00527 Octanol/air (Koa) model: 4.29E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.16 Mackay model : 0.297 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4917 E-12 cm3/molecule-sec Half-Life = 1.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.115 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): 0.228 (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: -1.72 (estimated) Volatilization from Water: Henry LC: 2.67E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.071E+016 hours (1.28E+015 days) Half-Life from Model Lake : 3.35E+017 hours (1.396E+016 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 1.17e-012 21.8 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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