Try beta.chemspider
7,8-Dimethoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromene-3,5-diyl diacetate
CC(=O)Oc1cc(c(c2c1c(=O)c(c(o2)c3ccc(cc3)OC)OC(=O)C)OC)OC
InChI=1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
AMJOOTWKPBPRPW-UHFFFAOYSA-N
CSID:4475639, http://www.chemspider.com/Chemical-Structure.4475639.html (accessed 20:57, Apr 24, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.80 (Adapted Stein & Brown method) Melting Pt (deg C): 216.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-010 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 26.27 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3374 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 : 1.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.704E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -12.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4264 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2779 (weeks-months) Biowin4 (Primary Survey Model) : 3.9738 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0669 Biowin6 (MITI Non-Linear Model): 0.8668 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6249 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): 1.84E-006 Pa (1.38E-008 mm Hg) Log Koa (Koawin est ): 14.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63 Octanol/air (Koa) model: 81.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.0731 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 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): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2189 Log Koc: 3.340 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E+000 L/mol-sec Kb Half-Life at pH 8: 2.826 days Kb Half-Life at pH 7: 28.263 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.164 (BCF = 1.458) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.01E+011 hours (4.208E+009 days) Half-Life from Model Lake : 1.102E+012 hours (4.59E+010 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 9.95e-006 0.757 1000 Water 19.6 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.0995 8.1e+003 0 Persistence Time: 1.52e+003 hr
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