Try beta.chemspider
8-Acetyl-6,8,11-trihydroxy-1-methoxy-10-[2-(2-oxiranyl)ethoxy]-7,8,9,10-tetrahydro-5,12-tetracenedione
CC(=O)C1(Cc2c(c(c3c(c2O)C(=O)c4cccc(c4C3=O)OC)O)C(C1)OCCC5CO5)O
InChI=1S/C25H24O9/c1-11(26)25(31)8-14-18(16(9-25)33-7-6-12-10-34-12)24(30)20-19(22(14)28)21(27)13-4-3-5-15(32-2)17(13)23(20)29/h3-5,12,16,28,30-31H,6-10H2,1-2H3
KXSXCTPLCVWJOS-UHFFFAOYSA-N
CSID:2324014, http://www.chemspider.com/Chemical-Structure.2324014.html (accessed 18:21, Apr 29, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.20 (Adapted Stein & Brown method) Melting Pt (deg C): 283.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-018 (Modified Grain method) Subcooled liquid VP: 3.23E-015 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): 1.231 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 171.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.213E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -18.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0846 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8468 (months ) Biowin4 (Primary Survey Model) : 3.0202 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1767 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5316 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): 4.31E-013 Pa (3.23E-015 mm Hg) Log Koa (Koawin est ): 21.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97E+006 Octanol/air (Koa) model: 1.57E+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 = 70.1809 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.829 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 108.9 Log Koc: 2.037 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.242E-002 L/mol-sec Ka Half-Life at pH 7: 17.689 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.116 (BCF = 13.07) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.08E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.173E+017 hours (4.889E+015 days) Half-Life from Model Lake : 1.28E+018 hours (5.333E+016 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 2.94e-005 3.66 1000 Water 9.3 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.705 1.3e+004 0 Persistence Time: 2.82e+003 hr
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