Try beta.chemspider
4-(5,7-Diacetoxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)-1,2-phenylene diacetate
CC(=O)Oc1ccc(cc1OC(=O)C)C2CC(=O)c3c(cc(cc3OC(=O)C)OC(=O)C)O2
InChI=1S/C23H20O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-9,19H,10H2,1-4H3
ZDLMCGHYUROZBQ-UHFFFAOYSA-N
CSID:328130, http://www.chemspider.com/Chemical-Structure.328130.html (accessed 05:41, Jun 1, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.70 (Adapted Stein & Brown method) Melting Pt (deg C): 227.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-011 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 3.553 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.600E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -13.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3657 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6708 (weeks-months) Biowin4 (Primary Survey Model) : 4.1600 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0949 Biowin6 (MITI Non-Linear Model): 0.9219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4273 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): 4.27E-007 Pa (3.2E-009 mm Hg) Log Koa (Koawin est ): 16.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03 Octanol/air (Koa) model: 1.45E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.5378 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.35E+004 Log Koc: 4.371 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.083E+001 L/mol-sec Kb Half-Life at pH 8: 9.242 hours Kb Half-Life at pH 7: 3.851 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.788 (BCF = 6.14) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 4.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.889E+012 hours (1.204E+011 days) Half-Life from Model Lake : 3.151E+013 hours (1.313E+012 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 1.39e-006 3.59 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.304 8.1e+003 0 Persistence Time: 1.78e+003 hr
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