Try beta.chemspider
3,4,5,8-Tetrahydroxy-1,2-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
O=C1c3c(c(c(O)c(O)c3Oc2c1c(O)ccc2O)C\C=C(/C)C)C\C=C(/C)C
InChI=1S/C23H24O6/c1-11(2)5-7-13-14(8-6-12(3)4)19(26)21(28)23-17(13)20(27)18-15(24)9-10-16(25)22(18)29-23/h5-6,9-10,24-26,28H,7-8H2,1-4H3
SHZLJVCQGYKZLS-UHFFFAOYSA-N
CSID:8267670, http://www.chemspider.com/Chemical-Structure.8267670.html (accessed 21:02, Jun 5, 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) = 7.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.17 (Adapted Stein & Brown method) Melting Pt (deg C): 254.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-015 (Modified Grain method) Subcooled liquid VP: 1.2E-012 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): 0.000451 log Kow used: 7.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010124 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.337E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.41 (KowWin est) Log Kaw used: -16.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2701 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3183 (weeks-months) Biowin4 (Primary Survey Model) : 3.3524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0217 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0453 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): 1.6E-010 Pa (1.2E-012 mm Hg) Log Koa (Koawin est ): 24.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+004 Octanol/air (Koa) model: 4.29E+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 = 376.7720 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.440 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 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 : 4.191E+006 Log Koc: 6.622 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 = 3.415 (BCF = 2601) log Kow used: 7.40 (estimated) Volatilization from Water: Henry LC: 3.6E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.238E+015 hours (1.349E+014 days) Half-Life from Model Lake : 3.533E+016 hours (1.472E+015 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 1.55e-006 0.218 1000 Water 1.66 900 1000 Soil 40.5 1.8e+003 1000 Sediment 57.8 8.1e+003 0 Persistence Time: 4.06e+003 hr
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