3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one
CC(=CCc1cc(ccc1O)c2c(c(=O)c3c(o2)cc(c(c3O)CC=C(C)C)O)O)C
InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)25-24(30)23(29)21-20(31-25)12-19(27)17(22(21)28)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
XHCCZOWAHHBCAK-UHFFFAOYSA-N
CSID:4587691, http://www.chemspider.com/Chemical-Structure.4587691.html (accessed 08:48, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.19 (Adapted Stein & Brown method) Melting Pt (deg C): 274.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-017 (Modified Grain method) Subcooled liquid VP: 1.41E-014 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): 0.01716 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038305 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 : 8.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.131E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -13.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3007 Biowin2 (Non-Linear Model) : 0.9782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3644 (weeks-months) Biowin4 (Primary Survey Model) : 3.4046 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0575 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0935 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): 1.88E-012 Pa (1.41E-014 mm Hg) Log Koa (Koawin est ): 20.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+006 Octanol/air (Koa) model: 3.42E+007 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 = 415.2720 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.545 Min Ozone Reaction: OVERALL Ozone Rate Constant = 96.500000 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.101 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 : 9.413E+004 Log Koc: 4.974 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 = 3.592 (BCF = 3907) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 8.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.499E+012 hours (6.244E+010 days) Half-Life from Model Lake : 1.635E+013 hours (6.812E+011 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.00316 0.195 1000 Water 2.44 900 1000 Soil 30.1 1.8e+003 1000 Sediment 67.5 8.1e+003 0 Persistence Time: 2.92e+003 hr
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