Try beta.chemspider
2-Acetyl-3,4a,10,12,12a-pentahydroxy-8-methoxy-4a,12a-dihydro-1,11(4H,5H)-tetracenedione
CC(=O)C\3=C(/O)CC4(O)C/C/2=C/c1cc(OC)cc(O)c1C(=O)C\2=C(\O)C4(O)C/3=O
InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-24,27-29H,6-7H2,1-2H3
CIWXXQSJBGNZNJ-UHFFFAOYSA-N
CSID:19496128, http://www.chemspider.com/Chemical-Structure.19496128.html (accessed 11:24, May 4, 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) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.92 (Adapted Stein & Brown method) Melting Pt (deg C): 291.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-020 (Modified Grain method) Subcooled liquid VP: 4.07E-017 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): 1809 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 294.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.37E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.356E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -16.521 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7681 Biowin2 (Non-Linear Model) : 0.0921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1100 (months ) Biowin4 (Primary Survey Model) : 3.2521 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6125 Biowin6 (MITI Non-Linear Model): 0.1768 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1473 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): 5.43E-015 Pa (4.07E-017 mm Hg) Log Koa (Koawin est ): 17.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53E+008 Octanol/air (Koa) model: 5.64E+004 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 = 397.5800 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.370 Min Ozone Reaction: OVERALL Ozone Rate Constant = 66.251251 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.909 Min 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 : 73.72 Log Koc: 1.868 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: 0.84 (estimated) Volatilization from Water: Henry LC: 7.37E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.617E+015 hours (6.738E+013 days) Half-Life from Model Lake : 1.764E+016 hours (7.351E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0151 0.253 1000 Water 51.5 1.44e+003 1000 Soil 48.4 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 772 hr
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