Diethyl 5,5'-dioxo-2',3',4',5'-tetrahydro-2,3'-bifuran-2,2'(5H)-dicarboxylate
CCOC(=O)C1C(CC(=O)O1)C2(C=CC(=O)O2)C(=O)OCC
InChI=1S/C14H16O8/c1-3-19-12(17)11-8(7-10(16)21-11)14(13(18)20-4-2)6-5-9(15)22-14/h5-6,8,11H,3-4,7H2,1-2H3
DPGDZEKEPCYVFJ-UHFFFAOYSA-N
CSID:335065, http://www.chemspider.com/Chemical-Structure.335065.html (accessed 15:39, Mar 28, 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) = -1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.43 (Adapted Stein & Brown method) Melting Pt (deg C): 82.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-007 (Modified Grain method) Subcooled liquid VP: 9.51E-007 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): 1.517e+005 log Kow used: -1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4322.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.340E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.36 (KowWin est) Log Kaw used: -8.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1117 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8578 (weeks ) Biowin4 (Primary Survey Model) : 4.1596 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3823 Biowin6 (MITI Non-Linear Model): 0.9903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8939 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): 0.000127 Pa (9.51E-007 mm Hg) Log Koa (Koawin est ): 7.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0237 Octanol/air (Koa) model: 5.87E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.461 Mackay model : 0.654 Octanol/air (Koa) model: 0.00047 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8992 E-12 cm3/molecule-sec Half-Life = 0.598 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.171 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3607 Log Koc: 3.557 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: -1.36 (estimated) Volatilization from Water: Henry LC: 4.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.32E+007 hours (9.666E+005 days) Half-Life from Model Lake : 2.531E+008 hours (1.054E+007 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 0.002 13.1 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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