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5-[(9,10-Dioxo-9,10-dihydro-2-anthracenyl)methoxy]-5-oxopentanoic acid
c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)COC(=O)CCCC(=O)O
InChI=1S/C20H16O6/c21-17(22)6-3-7-18(23)26-11-12-8-9-15-16(10-12)20(25)14-5-2-1-4-13(14)19(15)24/h1-2,4-5,8-10H,3,6-7,11H2,(H,21,22)
GAOGYGSGSZCEKH-UHFFFAOYSA-N
CSID:112446, http://www.chemspider.com/Chemical-Structure.112446.html (accessed 22:27, Apr 29, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.21 (Adapted Stein & Brown method) Melting Pt (deg C): 226.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-011 (Modified Grain method) Subcooled liquid VP: 4.68E-009 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): 0.8506 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.750E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -14.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8403 Biowin2 (Non-Linear Model) : 0.8608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8804 (weeks ) Biowin4 (Primary Survey Model) : 3.9095 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5744 Biowin6 (MITI Non-Linear Model): 0.4028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1865 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): 6.24E-007 Pa (4.68E-009 mm Hg) Log Koa (Koawin est ): 18.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.81 Octanol/air (Koa) model: 2.58E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2561 E-12 cm3/molecule-sec Half-Life = 1.474 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.689 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.89 Log Koc: 1.698 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.098E-001 L/mol-sec Kb Half-Life at pH 8: 38.228 days Kb Half-Life at pH 7: 1.047 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 1.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.008E+013 hours (4.201E+011 days) Half-Life from Model Lake : 1.1E+014 hours (4.583E+012 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 5.37e-007 35.4 1000 Water 16 360 1000 Soil 83 720 1000 Sediment 1.01 3.24e+003 0 Persistence Time: 788 hr
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