Methyl 4-[(5,7-diacetoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate
Cc1c(c(=O)c2c(o1)cc(cc2OC(=O)C)OC(=O)C)Oc3ccc(cc3)C(=O)OC
InChI=1S/C22H18O9/c1-11-21(31-15-7-5-14(6-8-15)22(26)27-4)20(25)19-17(28-11)9-16(29-12(2)23)10-18(19)30-13(3)24/h5-10H,1-4H3
MXDYYFHCHZXXMS-UHFFFAOYSA-N
CSID:1005745, http://www.chemspider.com/Chemical-Structure.1005745.html (accessed 16:51, Mar 28, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.87 (Adapted Stein & Brown method) Melting Pt (deg C): 214.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-010 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 3.202 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9993 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 : 2.87E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.067E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -10.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.231 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) : 1.0340 Biowin6 (MITI Non-Linear Model): 0.8620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4249 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 14.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 41.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.6973 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.924 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 28.437500 E-17 cm3/molecule-sec Half-Life = 0.040 Days (at 7E11 mol/cm3) Half-Life = 58.030 Min Fraction sorbed to airborne particulates (phi): 0.989 (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 : 7.554E+000 L/mol-sec Kb Half-Life at pH 8: 1.062 days Kb Half-Life at pH 7: 10.619 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.999 (BCF = 9.984) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 2.87E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.212E+009 hours (1.755E+008 days) Half-Life from Model Lake : 4.595E+010 hours (1.915E+009 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.000221 0.773 1000 Water 12 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.544 8.1e+003 0 Persistence Time: 1.81e+003 hr
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