Try beta.chemspider
Methyl 4-[(7-acetoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate
Cc1c(c(=O)c2ccc(cc2o1)OC(=O)C)Oc3ccc(cc3)C(=O)OC
InChI=1S/C20H16O7/c1-11-19(27-14-6-4-13(5-7-14)20(23)24-3)18(22)16-9-8-15(26-12(2)21)10-17(16)25-11/h4-10H,1-3H3
CMRVIYCAQVOYLM-UHFFFAOYSA-N
CSID:858632, http://www.chemspider.com/Chemical-Structure.858632.html (accessed 06:53, Jun 18, 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): 464.50 (Adapted Stein & Brown method) Melting Pt (deg C): 180.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-009 (Modified Grain method) Subcooled liquid VP: 2.14E-007 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): 12.61 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9227 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 : 2.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.991E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -9.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1912 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5269 (weeks-months) Biowin4 (Primary Survey Model) : 3.9062 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8707 Biowin6 (MITI Non-Linear Model): 0.7618 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2372 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): 2.85E-005 Pa (2.14E-007 mm Hg) Log Koa (Koawin est ): 12.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 0.264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.0217 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.944 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): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 210.1 Log Koc: 2.322 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.177E+000 L/mol-sec Kb Half-Life at pH 8: 1.118 days Kb Half-Life at pH 7: 11.177 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.786 (BCF = 6.112) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 2.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.721E+007 hours (1.967E+006 days) Half-Life from Model Lake : 5.151E+008 hours (2.146E+007 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 0.00107 0.775 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.309 8.1e+003 0 Persistence Time: 1.74e+003 hr
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