- 3 of 3 defined stereocentres
(5R,6R,7S)-5,6,7,9,10-Pentahydroxy-2-methoxy-7-methyl-5,6,7,8-tetrahydro-1,4-anthracenedione
C[C@@]1(Cc2c(c(c3c(c2O)C(=O)C(=CC3=O)OC)O)[C@H]([C@H]1O)O)O
InChI=1S/C16H16O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,18,20-23H,4H2,1-2H3/t14-,15-,16+/m1/s1
ZQNOLGRKZRDRQO-OAGGEKHMSA-N
CSID:28612, http://www.chemspider.com/Chemical-Structure.28612.html (accessed 10:31, Sep 22, 2023)
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) = 0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.51 (Adapted Stein & Brown method) Melting Pt (deg C): 240.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-016 (Modified Grain method) Subcooled liquid VP: 1.88E-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): 1.434e+004 log Kow used: 0.35 (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 Vinyl/Allyl Ethers Benzyl Alcohols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.678E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (KowWin est) Log Kaw used: -16.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6736 Biowin2 (Non-Linear Model) : 0.0393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5481 (weeks-months) Biowin4 (Primary Survey Model) : 3.4247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4209 Biowin6 (MITI Non-Linear Model): 0.1031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3941 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): 2.51E-011 Pa (1.88E-013 mm Hg) Log Koa (Koawin est ): 16.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+005 Octanol/air (Koa) model: 9.89E+003 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 = 85.8835 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.494 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 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: 0.35 (estimated) Volatilization from Water: Henry LC: 1.36E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.895E+014 hours (3.289E+013 days) Half-Life from Model Lake : 8.612E+015 hours (3.589E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.000142 2.73 1000 Water 45 900 1000 Soil 54.9 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 992 hr
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