Try beta.chemspider
Methyl {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
CCc1cc2c(cc1OCC(=O)OC)oc(c(c2=O)c3ccc4c(c3)OCCO4)C
InChI=1S/C23H22O7/c1-4-14-9-16-19(11-18(14)29-12-21(24)26-3)30-13(2)22(23(16)25)15-5-6-17-20(10-15)28-8-7-27-17/h5-6,9-11H,4,7-8,12H2,1-3H3
VEOGWCUFEVYVEG-UHFFFAOYSA-N
CSID:852850, http://www.chemspider.com/Chemical-Structure.852850.html (accessed 22:32, Apr 23, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.36 (Adapted Stein & Brown method) Melting Pt (deg C): 222.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 7.88E-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): 3.428 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.547E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -9.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3569 Biowin2 (Non-Linear Model) : 0.2733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2015 (months ) Biowin4 (Primary Survey Model) : 3.5286 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4154 Biowin6 (MITI Non-Linear Model): 0.0794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5284 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): 1.05E-006 Pa (7.88E-009 mm Hg) Log Koa (Koawin est ): 12.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.86 Octanol/air (Koa) model: 2.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 483.4556 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.929 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.872499 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.530 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.36 Log Koc: 1.751 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.452E+000 L/mol-sec Kb Half-Life at pH 8: 1.802 days Kb Half-Life at pH 7: 18.017 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.062 (BCF = 11.55) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 7.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.675E+008 hours (6.981E+006 days) Half-Life from Model Lake : 1.828E+009 hours (7.615E+007 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.00396 0.439 1000 Water 11 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.703 1.3e+004 0 Persistence Time: 2.28e+003 hr
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