- 3 of 3 defined stereocentres
3-{[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-1,8-dihydroxy-6-methyl-9,10-anthraquinone
Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C2=O
InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1
AEQMIFRODRFTJF-SLFFLAALSA-N
CSID:391087, http://www.chemspider.com/Chemical-Structure.391087.html (accessed 03:17, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.35 (Adapted Stein & Brown method) Melting Pt (deg C): 277.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-019 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 16.67 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.226E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -19.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7740 Biowin2 (Non-Linear Model) : 0.1318 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3440 (weeks-months) Biowin4 (Primary Survey Model) : 3.4065 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6340 Biowin6 (MITI Non-Linear Model): 0.1640 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7028 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): 5.68E-014 Pa (4.26E-016 mm Hg) Log Koa (Koawin est ): 21.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.28E+007 Octanol/air (Koa) model: 2.32E+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 = 227.6731 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 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 : 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 = -0.640 (BCF = 0.2293) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 2.65E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.432E+018 hours (1.847E+017 days) Half-Life from Model Lake : 4.835E+019 hours (2.014E+018 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 1.04e-005 1.13 1000 Water 22.9 900 1000 Soil 77.1 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 1.43e+003 hr
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