Try beta.chemspider
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 3,4,5-trimethoxybenzoate
O=C3c4c(OC(c1ccc(O)cc1O)C3OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(O)cc4O
InChI=1S/C25H22O11/c1-32-18-6-11(7-19(33-2)23(18)34-3)25(31)36-24-21(30)20-16(29)9-13(27)10-17(20)35-22(24)14-5-4-12(26)8-15(14)28/h4-10,22,24,26-29H,1-3H3
OKGGBTPBGJQIMU-UHFFFAOYSA-N
CSID:9504433, http://www.chemspider.com/Chemical-Structure.9504433.html (accessed 15:36, May 1, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.83 (Adapted Stein & Brown method) Melting Pt (deg C): 298.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-018 (Modified Grain method) Subcooled liquid VP: 1.52E-015 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): 17.94 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6493 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.899E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -25.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6821 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2084 (months ) Biowin4 (Primary Survey Model) : 3.8026 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7900 Biowin6 (MITI Non-Linear Model): 0.4237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8168 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): 2.03E-013 Pa (1.52E-015 mm Hg) Log Koa (Koawin est ): 27.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+007 Octanol/air (Koa) model: 1.06E+015 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 = 252.0648 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.185E+005 Log Koc: 5.913 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.936E-003 L/mol-sec Kb Half-Life at pH 8: 7.480 years Kb Half-Life at pH 7: 74.798 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.436 (BCF = 2.727) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 2.11E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.195E+023 hours (2.581E+022 days) Half-Life from Model Lake : 6.758E+024 hours (2.816E+023 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 1.56e-011 1.02 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
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