Try beta.chemspider
5-Hydroxy-8,8-dimethyl-3-(3-methyl-2-buten-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-one
CC(=CCc1c(=O)c2c(cc3c(c2oc1c4cc(c(cc4O)O)O)C=CC(O3)(C)C)O)C
InChI=1S/C25H24O7/c1-12(2)5-6-14-22(30)21-19(29)11-20-13(7-8-25(3,4)32-20)24(21)31-23(14)15-9-17(27)18(28)10-16(15)26/h5,7-11,26-29H,6H2,1-4H3
HDHRTQZSBFUBMJ-UHFFFAOYSA-N
CSID:4587690, http://www.chemspider.com/Chemical-Structure.4587690.html (accessed 07:35, Apr 25, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.56 (Adapted Stein & Brown method) Melting Pt (deg C): 277.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-017 (Modified Grain method) Subcooled liquid VP: 8.81E-015 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): 2.649 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.829 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.144E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1741 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3118 (weeks-months) Biowin4 (Primary Survey Model) : 3.2714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0480 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8069 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): 1.17E-012 Pa (8.81E-015 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55E+006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 626.2938 E-12 cm3/molecule-sec Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.296 Min Ozone Reaction: OVERALL Ozone Rate Constant = 61.049999 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.031 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 : 1306 Log Koc: 3.116 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 = 2.379 (BCF = 239.6) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 3.14E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.891E+014 hours (1.621E+013 days) Half-Life from Model Lake : 4.245E+015 hours (1.769E+014 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.00303 0.215 1000 Water 12.9 900 1000 Soil 84 1.8e+003 1000 Sediment 3.05 8.1e+003 0 Persistence Time: 1.53e+003 hr
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