Try beta.chemspider
Tetramethyl 2,3,6,7-anthracenetetracarboxylate
COC(=O)c1cc2cc3cc(c(cc3cc2cc1C(=O)OC)C(=O)OC)C(=O)OC
InChI=1S/C22H18O8/c1-27-19(23)15-7-11-5-13-9-17(21(25)29-3)18(22(26)30-4)10-14(13)6-12(11)8-16(15)20(24)28-2/h5-10H,1-4H3
QWRORURJOJXUCO-UHFFFAOYSA-N
CSID:2033986, http://www.chemspider.com/Chemical-Structure.2033986.html (accessed 14:45, Jun 16, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.03 (Adapted Stein & Brown method) Melting Pt (deg C): 198.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-010 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.1459 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-014 atm-m3/mole Group Method: 3.38E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.919E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -11.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2489 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8531 (weeks ) Biowin4 (Primary Survey Model) : 4.1715 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9171 Biowin6 (MITI Non-Linear Model): 0.7793 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6326 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): 2.16E-006 Pa (1.62E-008 mm Hg) Log Koa (Koawin est ): 15.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39 Octanol/air (Koa) model: 333 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0724 E-12 cm3/molecule-sec Half-Life = 9.974 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 119.689 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.251E+005 Log Koc: 5.628 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.599E-001 L/mol-sec Kb Half-Life at pH 8: 50.167 days Kb Half-Life at pH 7: 1.374 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.138 (BCF = 137.4) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 3.38E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.509E+011 hours (1.462E+010 days) Half-Life from Model Lake : 3.828E+012 hours (1.595E+011 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 4.26e-006 239 1000 Water 16 360 1000 Soil 83 720 1000 Sediment 1.05 3.24e+003 0 Persistence Time: 789 hr
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