3,6,7-Trihydroxy-2-{4-hydroxy-3-[(3-methyl-2-buten-1-yl)oxy]phenyl}-4H-chromen-4-one
CC(=CCOc1cc(ccc1O)c2c(c(=O)c3cc(c(cc3o2)O)O)O)C
InChI=1S/C20H18O7/c1-10(2)5-6-26-17-7-11(3-4-13(17)21)20-19(25)18(24)12-8-14(22)15(23)9-16(12)27-20/h3-5,7-9,21-23,25H,6H2,1-2H3
XHGNOEWBXVPYDM-UHFFFAOYSA-N
CSID:4589172, http://www.chemspider.com/Chemical-Structure.4589172.html (accessed 19:50, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.83 (Adapted Stein & Brown method) Melting Pt (deg C): 252.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-015 (Modified Grain method) Subcooled liquid VP: 4.1E-013 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): 70.23 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8691 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 : 9.61E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.437E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -18.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3480 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5711 (weeks-months) Biowin4 (Primary Survey Model) : 3.6939 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5698 Biowin6 (MITI Non-Linear Model): 0.2459 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4913 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): 5.47E-011 Pa (4.1E-013 mm Hg) Log Koa (Koawin est ): 21.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.49E+004 Octanol/air (Koa) model: 4.04E+008 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 = 331.9294 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.201 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 : 2303 Log Koc: 3.362 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 = 0.626 (BCF = 4.223) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 9.61E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.172E+017 hours (4.885E+015 days) Half-Life from Model Lake : 1.279E+018 hours (5.329E+016 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 2.79e-007 0.309 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.207 8.1e+003 0 Persistence Time: 1.74e+003 hr
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