1-{3-[(8-Acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl}ethanone
Cc1c(c(c(c(c1OC)Cc2c(c3c(c(c2O)C(=O)C)OC(C=C3)(C)C)O)O)C(=O)C)O
InChI=1S/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3
DIXWVWLWNGDQEC-UHFFFAOYSA-N
CSID:112743, http://www.chemspider.com/Chemical-Structure.112743.html (accessed 06:53, Apr 19, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.77 (Adapted Stein & Brown method) Melting Pt (deg C): 268.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-016 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 0.04074 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.76E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.573E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -16.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2030 Biowin2 (Non-Linear Model) : 0.9671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9239 (months ) Biowin4 (Primary Survey Model) : 3.1874 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3465 Biowin6 (MITI Non-Linear Model): 0.0375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6415 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): 2.01E-011 Pa (1.51E-013 mm Hg) Log Koa (Koawin est ): 22.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+005 Octanol/air (Koa) model: 1.07E+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 = 260.0156 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.618 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 5.259E+004 Log Koc: 4.721 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 = 3.140 (BCF = 1381) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 6.76E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.822E+015 hours (7.591E+013 days) Half-Life from Model Lake : 1.987E+016 hours (8.281E+014 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 1.89e-005 0.918 1000 Water 2.22 1.44e+003 1000 Soil 49.1 2.88e+003 1000 Sediment 48.7 1.3e+004 0 Persistence Time: 5.35e+003 hr
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