Try beta.chemspider
1,3,8-Trihydroxy-5,5,11,11-tetramethyl-5a,6-dihydro-5H,7H,11H-[1]benzofuro[3,4-bc]pyrano[3,2-h]xanthen-7-one
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C
InChI=1S/C25H22O7/c1-24(2)6-5-10-16(31-24)9-14(27)19-20(29)11-7-12-17-18(22(11)30-21(10)19)13(26)8-15(28)23(17)32-25(12,3)4/h5-6,8-9,12,26-28H,7H2,1-4H3
OCZFLOUWXXGBPC-UHFFFAOYSA-N
CSID:8518318, http://www.chemspider.com/Chemical-Structure.8518318.html (accessed 14:19, May 4, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.99 (Adapted Stein & Brown method) Melting Pt (deg C): 260.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-015 (Modified Grain method) Subcooled liquid VP: 4.9E-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): 0.1239 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.952E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -17.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9775 Biowin2 (Non-Linear Model) : 0.9520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7123 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4914 Biowin6 (MITI Non-Linear Model): 0.1113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3056 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): 6.53E-011 Pa (4.9E-013 mm Hg) Log Koa (Koawin est ): 23.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.59E+004 Octanol/air (Koa) model: 4.46E+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 = 301.3801 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.553 Min Ozone Reaction: OVERALL Ozone Rate Constant = 128.100006 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.882 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 : 6.902E+005 Log Koc: 5.839 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 = 2.750 (BCF = 562.5) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 5E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.441E+016 hours (1.017E+015 days) Half-Life from Model Lake : 2.663E+017 hours (1.109E+016 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 1.95e-007 0.171 1000 Water 1.84 4.32e+003 1000 Soil 69.2 8.64e+003 1000 Sediment 29 3.89e+004 0 Persistence Time: 1.14e+004 hr
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