Try beta.chemspider
2-(4-Acetoxyphenyl)-6-methoxy-4-oxo-4H-chromene-5,7-diyl diacetate
CC(=O)Oc1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3OC(=O)C)OC)OC(=O)C
InChI=1S/C22H18O9/c1-11(23)28-15-7-5-14(6-8-15)17-9-16(26)20-18(31-17)10-19(29-12(2)24)21(27-4)22(20)30-13(3)25/h5-10H,1-4H3
HIOZFEXHRPPNDN-UHFFFAOYSA-N
CSID:4479604, http://www.chemspider.com/Chemical-Structure.4479604.html (accessed 18:18, Apr 25, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.87 (Adapted Stein & Brown method) Melting Pt (deg C): 214.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-010 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 5.117 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2198 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 : 3.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.206E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -12.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.878 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3377 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5388 (weeks-months) Biowin4 (Primary Survey Model) : 4.0515 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0320 Biowin6 (MITI Non-Linear Model): 0.8508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4468 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): 1.53E-006 Pa (1.15E-008 mm Hg) Log Koa (Koawin est ): 15.878 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96 Octanol/air (Koa) model: 1.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2977 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.502 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1914 Log Koc: 3.282 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.582E+000 L/mol-sec Kb Half-Life at pH 8: 20.093 hours Kb Half-Life at pH 7: 8.372 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.816 (BCF = 6.542) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 3.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.25E+011 hours (1.354E+010 days) Half-Life from Model Lake : 3.545E+012 hours (1.477E+011 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 3.11e-006 1.72 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.329 8.1e+003 0 Persistence Time: 1.79e+003 hr
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