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Diethyl 2,2'-(1,4-phenylenedicarbonyl)bis(3-oxobutanoate)
CCOC(=O)C(C(=O)C)C(=O)c1ccc(cc1)C(=O)C(C(=O)C)C(=O)OCC
InChI=1S/C20H22O8/c1-5-27-19(25)15(11(3)21)17(23)13-7-9-14(10-8-13)18(24)16(12(4)22)20(26)28-6-2/h7-10,15-16H,5-6H2,1-4H3
ODEIZVBXGCUDJK-UHFFFAOYSA-N
CSID:2030645, http://www.chemspider.com/Chemical-Structure.2030645.html (accessed 11:46, May 4, 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) = -0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.20 (Adapted Stein & Brown method) Melting Pt (deg C): 172.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-009 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 1.921e+004 log Kow used: -0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8483e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.075E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.86 (KowWin est) Log Kaw used: -17.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9374 Biowin2 (Non-Linear Model) : 0.9784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5270 (weeks-months) Biowin4 (Primary Survey Model) : 3.6535 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7412 Biowin6 (MITI Non-Linear Model): 0.6680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3675 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): 3.45E-005 Pa (2.59E-007 mm Hg) Log Koa (Koawin est ): 16.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0869 Octanol/air (Koa) model: 1.03E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.758 Mackay model : 0.874 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9531 E-12 cm3/molecule-sec Half-Life = 2.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 317.6 Log Koc: 2.502 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.742E-002 L/mol-sec Kb Half-Life at pH 8: 91.760 days Kb Half-Life at pH 7: 2.512 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.86 (estimated) Volatilization from Water: Henry LC: 8.08E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.432E+016 hours (5.965E+014 days) Half-Life from Model Lake : 1.562E+017 hours (6.508E+015 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 5.73e-012 51.8 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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