Try beta.chemspider
3,6-Dioxo-1,4-cyclohexadiene-1,2,4,5-tetracarboxylic acid
C1(=C(C(=O)C(=C(C1=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI=1S/C10H4O10/c11-5-1(7(13)14)2(8(15)16)6(12)4(10(19)20)3(5)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)
DMCTUEIMZPODLV-UHFFFAOYSA-N
CSID:310781, http://www.chemspider.com/Chemical-Structure.310781.html (accessed 00:15, 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) = -3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.77 (Adapted Stein & Brown method) Melting Pt (deg C): 247.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-012 (Modified Grain method) Subcooled liquid VP: 3.34E-010 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: -3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 5.85E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.786E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.10 (KowWin est) Log Kaw used: -28.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9167 Biowin2 (Non-Linear Model) : 0.6548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.9847 (days ) Biowin4 (Primary Survey Model) : 4.9356 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8270 Biowin6 (MITI Non-Linear Model): 0.6291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7994 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): 4.45E-008 Pa (3.34E-010 mm Hg) Log Koa (Koawin est ): 25.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.4 Octanol/air (Koa) model: 8.15E+012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.3814 E-12 cm3/molecule-sec Half-Life = 1.988 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.851 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.56 Log Koc: 1.219 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: -3.10 (estimated) Volatilization from Water: Henry LC: 5.85E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.687E+027 hours (7.029E+025 days) Half-Life from Model Lake : 1.84E+028 hours (7.668E+026 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 2.87e-019 29.7 1000 Water 26.8 55.9 1000 Soil 73.2 112 1000 Sediment 0.0344 503 0 Persistence Time: 123 hr
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