- 4 of 4 defined stereocentres
(1R,2S,3S,4S)-1,2,3,4,5-Pentahydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydro-9,10-anthracenedione
C[C@]1([C@H]([C@H](C2=C([C@H]1O)C(=O)c3cc(cc(c3C2=O)O)OC)O)O)O
InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15-,16-/m0/s1
VSMBLBOUQJNJIL-FZKCQIBNSA-N
CSID:154855, http://www.chemspider.com/Chemical-Structure.154855.html (accessed 02:01, Apr 18, 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) = -0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.03 (Adapted Stein & Brown method) Melting Pt (deg C): 241.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-016 (Modified Grain method) Subcooled liquid VP: 1.8E-013 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): 3.477e+004 log Kow used: -0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.054E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.10 (KowWin est) Log Kaw used: -17.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1411 Biowin2 (Non-Linear Model) : 0.8923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6771 (weeks-months) Biowin4 (Primary Survey Model) : 3.6698 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8122 Biowin6 (MITI Non-Linear Model): 0.4007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1434 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): 2.4E-011 Pa (1.8E-013 mm Hg) Log Koa (Koawin est ): 17.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+005 Octanol/air (Koa) model: 6.9E+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 = 222.6393 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 10 Log Koc: 1.000 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: -0.10 (estimated) Volatilization from Water: Henry LC: 6.91E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.554E+016 hours (6.474E+014 days) Half-Life from Model Lake : 1.695E+017 hours (7.063E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.62e-006 0.88 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 980 hr
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