Try beta.chemspider
5,7-Dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one
O=C1\C=C(/Oc2cc(O)cc(O)c12)c4cc(OC)c3OC(C(Oc3c4)c5ccc(O)c(OC)c5)CO
InChI=1S/C26H22O10/c1-32-19-5-12(3-4-15(19)29)25-23(11-27)36-26-21(33-2)6-13(7-22(26)35-25)18-10-17(31)24-16(30)8-14(28)9-20(24)34-18/h3-10,23,25,27-30H,11H2,1-2H3
NIOAGUZTTGFPGK-UHFFFAOYSA-N
CSID:4816928, http://www.chemspider.com/Chemical-Structure.4816928.html (accessed 01:48, May 9, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.22 (Adapted Stein & Brown method) Melting Pt (deg C): 307.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-020 (Modified Grain method) Subcooled liquid VP: 7.39E-017 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): 12.25 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.682E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -25.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6847 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1225 (months ) Biowin4 (Primary Survey Model) : 3.7463 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8055 Biowin6 (MITI Non-Linear Model): 0.4106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9071 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): 9.85E-015 Pa (7.39E-017 mm Hg) Log Koa (Koawin est ): 28.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+008 Octanol/air (Koa) model: 1.36E+016 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 = 269.1146 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.616 Min 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 : 6.021E+005 Log Koc: 5.780 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 = 0.418 (BCF = 2.617) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.08E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.205E+024 hours (5.023E+022 days) Half-Life from Model Lake : 1.315E+025 hours (5.479E+023 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 1.5e-010 0.699 1000 Water 9.42 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.614 1.3e+004 0 Persistence Time: 2.81e+003 hr
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