Try beta.chemspider
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4,5-trimethoxybenzoate
O=C2c4c(O/C(=C2/OC(=O)c1cc(OC)c(OC)c(OC)c1)c3ccc(O)cc3)cc(O)cc4O
InChI=1S/C25H20O10/c1-31-18-8-13(9-19(32-2)23(18)33-3)25(30)35-24-21(29)20-16(28)10-15(27)11-17(20)34-22(24)12-4-6-14(26)7-5-12/h4-11,26-28H,1-3H3
SRWREAXKPYJGCI-UHFFFAOYSA-N
CSID:9629295, http://www.chemspider.com/Chemical-Structure.9629295.html (accessed 07:10, Jun 5, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.25 (Adapted Stein & Brown method) Melting Pt (deg C): 285.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-017 (Modified Grain method) Subcooled liquid VP: 1.16E-014 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): 4.469 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3117 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.122E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -19.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5749 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1919 (months ) Biowin4 (Primary Survey Model) : 3.7889 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7849 Biowin6 (MITI Non-Linear Model): 0.4283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5681 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): 1.55E-012 Pa (1.16E-014 mm Hg) Log Koa (Koawin est ): 23.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+006 Octanol/air (Koa) model: 5.5E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.4088 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.95E+005 Log Koc: 5.695 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.641E-001 L/mol-sec Kb Half-Life at pH 8: 48.897 days Kb Half-Life at pH 7: 1.339 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.084 (BCF = 12.13) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 2.81E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.567E+018 hours (1.903E+017 days) Half-Life from Model Lake : 4.982E+019 hours (2.076E+018 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 2.17e-007 0.756 1000 Water 9.38 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.643 1.3e+004 0 Persistence Time: 2.81e+003 hr
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