Try beta.chemspider
5,7-Dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)phenyl]-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one
O=C\1c3c(O)c(c(O)cc3O/C=C/1c2ccc(O)c(c2)CC(O)C(=C)\C)C\C=C(/C)C
InChI=1S/C25H26O6/c1-13(2)5-7-17-21(28)11-22-23(24(17)29)25(30)18(12-31-22)15-6-8-19(26)16(9-15)10-20(27)14(3)4/h5-6,8-9,11-12,20,26-29H,3,7,10H2,1-2,4H3
VTPPCNLZUDSZGM-UHFFFAOYSA-N
CSID:8987470, http://www.chemspider.com/Chemical-Structure.8987470.html (accessed 07:49, May 13, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.47 (Adapted Stein & Brown method) Melting Pt (deg C): 263.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-016 (Modified Grain method) Subcooled liquid VP: 7.38E-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): 0.1717 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7551 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 : 2.01E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.795E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -18.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.175 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) : 0.0188 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3268 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): 9.84E-012 Pa (7.38E-014 mm Hg) Log Koa (Koawin est ): 24.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05E+005 Octanol/air (Koa) model: 3.67E+011 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 = 380.1175 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.260 Min Ozone Reaction: OVERALL Ozone Rate Constant = 54.700001 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 30.169 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 = 2.500 (BCF = 316.1) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 2.01E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.987E+016 hours (2.495E+015 days) Half-Life from Model Lake : 6.531E+017 hours (2.721E+016 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 1.73e-006 0.288 1000 Water 3 900 1000 Soil 47.3 1.8e+003 1000 Sediment 49.7 8.1e+003 0 Persistence Time: 3.48e+003 hr
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