Try beta.chemspider
6,7-Dihydro[1,3]dioxolo[4,5-g][1,4]benzodioxine-4,9-dione
C1COC2=C(O1)C(=O)C3=C(C2=O)OCO3
InChI=1S/C9H6O6/c10-4-6-7(13-2-1-12-6)5(11)9-8(4)14-3-15-9/h1-3H2
HQODLIYDQPNBCJ-UHFFFAOYSA-N
CSID:316452, http://www.chemspider.com/Chemical-Structure.316452.html (accessed 20:31, May 12, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.52 (Adapted Stein & Brown method) Melting Pt (deg C): 125.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-005 (Modified Grain method) Subcooled liquid VP: 0.000268 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): 2555 log Kow used: 1.38 (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: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.868E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -8.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7283 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6551 (weeks-months) Biowin4 (Primary Survey Model) : 3.4612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3875 Biowin6 (MITI Non-Linear Model): 0.1689 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3367 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0357 Pa (0.000268 mm Hg) Log Koa (Koawin est ): 9.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E-005 Octanol/air (Koa) model: 0.000863 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00302 Mackay model : 0.00667 Octanol/air (Koa) model: 0.0646 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.0411 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.234 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 56.875000 E-17 cm3/molecule-sec Half-Life = 0.020 Days (at 7E11 mol/cm3) Half-Life = 29.015 Min Fraction sorbed to airborne particulates (phi): 0.00485 (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 = 0.365 (BCF = 2.318) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 1.67E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.082E+006 hours (2.118E+005 days) Half-Life from Model Lake : 5.544E+007 hours (2.31E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.00186 0.404 1000 Water 35.6 900 1000 Soil 64.3 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.1e+003 hr
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