Try beta.chemspider
6,8,10,11-Tetrahydroxy-8-(isopropoxyacetyl)-1-methoxy-7,8,9,10-tetrahydro-5,12-tetracenedione
CC(C)OCC(=O)C1(Cc2c(c(c3c(c2O)C(=O)c4cccc(c4C3=O)OC)O)C(C1)O)O
InChI=1S/C24H24O9/c1-10(2)33-9-15(26)24(31)7-12-16(13(25)8-24)22(29)19-18(21(12)28)20(27)11-5-4-6-14(32-3)17(11)23(19)30/h4-6,10,13,25,28-29,31H,7-9H2,1-3H3
DHQPJDQDWJRKSS-UHFFFAOYSA-N
CSID:380609, http://www.chemspider.com/Chemical-Structure.380609.html (accessed 00:14, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.60 (Adapted Stein & Brown method) Melting Pt (deg C): 285.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-019 (Modified Grain method) Subcooled liquid VP: 4.84E-016 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): 0.1178 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.716 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.181E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -16.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5964 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0420 (months ) Biowin4 (Primary Survey Model) : 3.1768 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2402 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3324 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): 6.45E-014 Pa (4.84E-016 mm Hg) Log Koa (Koawin est ): 20.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65E+007 Octanol/air (Koa) model: 4.73E+007 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 = 68.9295 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.862 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 : 26.94 Log Koc: 1.430 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 = 1.644 (BCF = 44.05) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.315E+014 hours (3.048E+013 days) Half-Life from Model Lake : 7.98E+015 hours (3.325E+014 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.0218 3.72 1000 Water 9.37 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 3.85 1.3e+004 0 Persistence Time: 2.54e+003 hr
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