Try beta.chemspider
5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one
CC(=CCc1c(ccc2c1c(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)C)OC)C
InChI=1S/C24H24O5/c1-13(2)6-7-14-16(27-5)8-9-17-20(14)23(26)21-19(28-17)12-18-15(22(21)25)10-11-24(3,4)29-18/h6,8-12,25H,7H2,1-5H3
PLKQPRRVFTZBAE-UHFFFAOYSA-N
CSID:302357, http://www.chemspider.com/Chemical-Structure.302357.html (accessed 11:37, Apr 29, 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) = 8.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.08 (Adapted Stein & Brown method) Melting Pt (deg C): 222.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-012 (Modified Grain method) Subcooled liquid VP: 8.79E-010 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): 9.304e-005 log Kow used: 8.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001877 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 : 1.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.713E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.24 (KowWin est) Log Kaw used: -8.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9498 Biowin2 (Non-Linear Model) : 0.9704 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9045 (months ) Biowin4 (Primary Survey Model) : 3.3084 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3694 Biowin6 (MITI Non-Linear Model): 0.0632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3018 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-007 Pa (8.79E-010 mm Hg) Log Koa (Koawin est ): 16.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.6 Octanol/air (Koa) model: 7.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.4276 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.230 Min Ozone Reaction: OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.591 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.408E+005 Log Koc: 5.382 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 = 2.276 (BCF = 188.7) log Kow used: 8.24 (estimated) Volatilization from Water: Henry LC: 1.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.837E+006 hours (3.265E+005 days) Half-Life from Model Lake : 8.549E+007 hours (3.562E+006 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00334 0.335 1000 Water 1.4 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.7e+003 hr
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