Try beta.chemspider
- 1 of 2 defined stereocentres
(9bR)-2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bH)-dione
Cc1c(c(c2c(c1O)[C@@]3(C(=CC(=O)C(C3=O)C(=O)C)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/h5,11,22-23H,1-4H3/t11?,18-/m0/s1
CUCUKLJLRRAKFN-MCEAHNFKSA-N
CSID:405880, http://www.chemspider.com/Chemical-Structure.405880.html (accessed 14:11, May 21, 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) = 2.78 Log Kow (Exper. database match) = 2.88 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.35 (Adapted Stein & Brown method) Melting Pt (deg C): 222.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-012 (Modified Grain method) MP (exp database): 204 deg C Subcooled liquid VP: 1.46E-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): 88.46 log Kow used: 2.88 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9651e+005 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 : 2.82E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.577E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (exp database) Log Kaw used: -18.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8452 Biowin2 (Non-Linear Model) : 0.3158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1160 (months ) Biowin4 (Primary Survey Model) : 3.1966 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6114 Biowin6 (MITI Non-Linear Model): 0.2464 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3708 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): 1.95E-008 Pa (1.46E-010 mm Hg) Log Koa (Koawin est ): 21.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 154 Octanol/air (Koa) model: 1.61E+009 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 = 280.1788 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.486 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 : 4119 Log Koc: 3.615 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 = 0.228 (BCF = 1.689) log Kow used: 2.88 (expkow database) Volatilization from Water: Henry LC: 2.82E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.853E+017 hours (1.605E+016 days) Half-Life from Model Lake : 4.203E+018 hours (1.751E+017 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 7.93e-011 0.89 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.215 1.3e+004 0 Persistence Time: 2.62e+003 hr
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