Try beta.chemspider
- 1 of 1 defined stereocentres
(9bS)-2,6-Diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one
Cc1c(c(c2c(c1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1
WEYVVCKOOFYHRW-GOSISDBHSA-N
CSID:390984, http://www.chemspider.com/Chemical-Structure.390984.html (accessed 06:36, May 13, 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.50 (Adapted Stein & Brown method) Melting Pt (deg C): 232.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-014 (Modified Grain method) Subcooled liquid VP: 9.21E-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): 3671 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1855.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.640E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -19.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9971 Biowin2 (Non-Linear Model) : 0.6894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2985 (weeks-months) Biowin4 (Primary Survey Model) : 3.3483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6423 Biowin6 (MITI Non-Linear Model): 0.3063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8856 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): 1.23E-009 Pa (9.21E-012 mm Hg) Log Koa (Koawin est ): 20.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+003 Octanol/air (Koa) model: 6.07E+007 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 = 432.1404 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.821 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.935000 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.515 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 : 124.6 Log Koc: 2.096 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 = 0.500 (BCF = 3.162) log Kow used: 0.99 (estimated) Volatilization from Water: Henry LC: 9.66E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.125E+018 hours (4.686E+016 days) Half-Life from Model Lake : 1.227E+019 hours (5.112E+017 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.86e-009 0.481 1000 Water 40.8 900 1000 Soil 59.2 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.05e+003 hr
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