- Double-bond stereo
5,7-Dihydroxy-6-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-(4-hydroxyphenyl)-4H-chromen-4-one
C/C(=C\Cc1c(cc2c(c1O)c(=O)c(co2)c3ccc(cc3)O)O)/CO
InChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17-18(19(14)24)20(25)15(10-26-17)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+
AROTXIUFXQZGLT-BIIKFXOESA-N
CSID:4527650, http://www.chemspider.com/Chemical-Structure.4527650.html (accessed 07:25, Mar 29, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.23 (Adapted Stein & Brown method) Melting Pt (deg C): 243.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-015 (Modified Grain method) Subcooled liquid VP: 1.68E-012 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): 46.56 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 243.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.230E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -18.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2784 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5897 (weeks-months) Biowin4 (Primary Survey Model) : 3.5714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3723 Biowin6 (MITI Non-Linear Model): 0.1094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1976 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): 2.24E-010 Pa (1.68E-012 mm Hg) Log Koa (Koawin est ): 22.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E+004 Octanol/air (Koa) model: 4.83E+009 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 = 322.2140 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.901 Min Ozone Reaction: OVERALL Ozone Rate Constant = 53.500000 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 30.846 Min 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 : 6548 Log Koc: 3.816 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 = 0.684 (BCF = 4.832) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 6.67E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.652E+017 hours (6.885E+015 days) Half-Life from Model Lake : 1.803E+018 hours (7.511E+016 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 4.2e-008 0.312 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.41 8.1e+003 0 Persistence Time: 1.86e+003 hr
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