Try beta.chemspider
9,10-Dihydroxy-2,3-dihydro-1,4-anthracenedione
c1ccc2c(c1)c(c3c(c2O)C(=O)CCC3=O)O
InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,17-18H,5-6H2
FVXPBEUYCCZFJT-UHFFFAOYSA-N
CSID:78672, http://www.chemspider.com/Chemical-Structure.78672.html (accessed 13:51, Jun 16, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.34 (Adapted Stein & Brown method) Melting Pt (deg C): 187.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-010 (Modified Grain method) Subcooled liquid VP: 2.25E-008 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): 266.1 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0305e+005 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 : 1.32E-011 atm-m3/mole Group Method: 2.68E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.438E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -9.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8775 Biowin2 (Non-Linear Model) : 0.6178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7317 (weeks-months) Biowin4 (Primary Survey Model) : 3.5332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4278 Biowin6 (MITI Non-Linear Model): 0.2953 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4080 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): 3E-006 Pa (2.25E-008 mm Hg) Log Koa (Koawin est ): 12.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1 Octanol/air (Koa) model: 0.466 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.4032 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.241 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 507.7 Log Koc: 2.706 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 = 0.779 (BCF = 6.009) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.903E+007 hours (2.876E+006 days) Half-Life from Model Lake : 7.531E+008 hours (3.138E+007 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.00485 2.48 1000 Water 13.1 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.305 8.1e+003 0 Persistence Time: 1.73e+003 hr
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