Try beta.chemspider
3a,4,6-Trihydroxy-9-(3-hydroxy-3-methylbutyl)-3a,12a-dihydro-5H-furo[3',2':4,5]furo[3,2-b]xanthen-5-one
CC(C)(CCc1ccc(c2c1oc3cc4c(c(c3c2=O)O)C5(C=COC5O4)O)O)O
InChI=1S/C22H20O8/c1-21(2,26)6-5-10-3-4-11(23)14-17(24)15-12(29-19(10)14)9-13-16(18(15)25)22(27)7-8-28-20(22)30-13/h3-4,7-9,20,23,25-27H,5-6H2,1-2H3
VXTQFTUOAJRUDO-UHFFFAOYSA-N
CSID:4760687, http://www.chemspider.com/Chemical-Structure.4760687.html (accessed 00:56, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.87 (Adapted Stein & Brown method) Melting Pt (deg C): 256.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-016 (Modified Grain method) Subcooled liquid VP: 5.67E-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): 0.1941 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.914 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.725E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -15.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3929 Biowin2 (Non-Linear Model) : 0.0361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7541 (months ) Biowin4 (Primary Survey Model) : 3.0790 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3026 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6129 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): 7.56E-012 Pa (5.67E-014 mm Hg) Log Koa (Koawin est ): 19.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97E+005 Octanol/air (Koa) model: 5.37E+006 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 = 291.4796 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.421 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs 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 : 84.4 Log Koc: 1.926 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 = 1.248 (BCF = 17.69) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 1.77E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.717E+013 hours (2.799E+012 days) Half-Life from Model Lake : 7.328E+014 hours (3.053E+013 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.00202 0.857 1000 Water 8.62 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.19 1.3e+004 0 Persistence Time: 2.8e+003 hr
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