Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,4aS,9aS)-8-Hydroxy-9,10-dioxo-1,4,4a,9,9a,10-hexahydro-1-anthracenyl acetate
CC(=O)O[C@@H]1C=CC[C@H]2[C@@H]1C(=O)c3c(cccc3O)C2=O
InChI=1S/C16H14O5/c1-8(17)21-12-7-3-5-10-14(12)16(20)13-9(15(10)19)4-2-6-11(13)18/h2-4,6-7,10,12,14,18H,5H2,1H3/t10-,12+,14-/m0/s1
BPPAROUEECPSAP-SUHUHFCYSA-N
CSID:10047265, http://www.chemspider.com/Chemical-Structure.10047265.html (accessed 18:22, Apr 24, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.24 (Adapted Stein & Brown method) Melting Pt (deg C): 181.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-009 (Modified Grain method) Subcooled liquid VP: 2.3E-007 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): 811.8 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.501E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -9.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9149 Biowin2 (Non-Linear Model) : 0.9537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7181 (weeks-months) Biowin4 (Primary Survey Model) : 3.6589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5984 Biowin6 (MITI Non-Linear Model): 0.2989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2097 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): 3.07E-005 Pa (2.3E-007 mm Hg) Log Koa (Koawin est ): 12.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0978 Octanol/air (Koa) model: 0.286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.779 Mackay model : 0.887 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.0952 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.295 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 137.4 Log Koc: 2.138 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.118 (BCF = 1.313) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 2.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.347E+008 hours (1.394E+007 days) Half-Life from Model Lake : 3.651E+009 hours (1.521E+008 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.000154 0.898 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0958 8.1e+003 0 Persistence Time: 1.49e+003 hr
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