Try beta.chemspider
4-(2,4,5-Trimethoxyphenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione
COc1cc(c(cc1OC)OC)C2CC(=O)Oc3c2c(=O)oc4c3cccc4
InChI=1S/C21H18O7/c1-24-15-10-17(26-3)16(25-2)8-12(15)13-9-18(22)28-20-11-6-4-5-7-14(11)27-21(23)19(13)20/h4-8,10,13H,9H2,1-3H3
QQXDWOWOYIGOCI-UHFFFAOYSA-N
CSID:4102294, http://www.chemspider.com/Chemical-Structure.4102294.html (accessed 14:04, May 4, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.01 (Adapted Stein & Brown method) Melting Pt (deg C): 239.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-012 (Modified Grain method) Subcooled liquid VP: 9.06E-010 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): 104.1 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.093E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -10.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3643 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3854 (weeks-months) Biowin4 (Primary Survey Model) : 3.9168 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9083 Biowin6 (MITI Non-Linear Model): 0.8356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7012 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): 1.21E-007 Pa (9.06E-010 mm Hg) Log Koa (Koawin est ): 12.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.8 Octanol/air (Koa) model: 0.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.7311 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8568 Log Koc: 3.933 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.722 (BCF = 5.275) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 1.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.532E+008 hours (3.138E+007 days) Half-Life from Model Lake : 8.217E+009 hours (3.424E+008 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.015 0.692 1000 Water 28.6 900 1000 Soil 71.3 1.8e+003 1000 Sediment 0.0939 8.1e+003 0 Persistence Time: 1.07e+003 hr
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