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Tetraethyl 2,5-dioxooctahydro-1,3,4,6-pentalenetetracarboxylate
CCOC(=O)C1C2C(C(C1=O)C(=O)OCC)C(C(=O)C2C(=O)OCC)C(=O)OCC
InChI=1S/C20H26O10/c1-5-27-17(23)11-9-10(13(15(11)21)19(25)29-7-3)14(20(26)30-8-4)16(22)12(9)18(24)28-6-2/h9-14H,5-8H2,1-4H3
VJQBZKAWMOEZKO-UHFFFAOYSA-N
CSID:3310570, http://www.chemspider.com/Chemical-Structure.3310570.html (accessed 18:59, Jul 6, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.43 (Adapted Stein & Brown method) Melting Pt (deg C): 187.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-009 (Modified Grain method) Subcooled liquid VP: 8.55E-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): 8474 log Kow used: -0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4910.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.119E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.71 (KowWin est) Log Kaw used: -16.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2549 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7727 (weeks ) Biowin4 (Primary Survey Model) : 4.1039 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3279 Biowin6 (MITI Non-Linear Model): 0.9362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7621 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): 1.14E-005 Pa (8.55E-008 mm Hg) Log Koa (Koawin est ): 15.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.263 Octanol/air (Koa) model: 774 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.905 Mackay model : 0.955 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7991 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.396 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1235 Log Koc: 3.092 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.300E-004 L/mol-sec Kb Half-Life at pH 8: 168.979 years Kb Half-Life at pH 7: 1689.787 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.71 (estimated) Volatilization from Water: Henry LC: 1.51E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.007E+014 hours (3.336E+013 days) Half-Life from Model Lake : 8.735E+015 hours (3.639E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5e-010 6.79 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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