- 6 of 6 defined stereocentres
(5S)-1-O-Acetyl-5-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydro-9-anthracenyl]-alpha-L-lyxopyranose
Cc1cc2c(c(c1)O)C(=O)c3c(cccc3O)[C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)O)O
InChI=1S/C22H22O9/c1-8-6-11-14(21-19(28)18(27)20(29)22(31-21)30-9(2)23)10-4-3-5-12(24)15(10)17(26)16(11)13(25)7-8/h3-7,14,18-22,24-25,27-29H,1-2H3/t14-,18+,19+,20+,21-,22+/m0/s1
ANCSMTDJGPZSRP-ZKQYTOOUSA-N
CSID:20568101, http://www.chemspider.com/Chemical-Structure.20568101.html (accessed 11:47, Mar 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.72 (Adapted Stein & Brown method) Melting Pt (deg C): 278.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-019 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 33.12 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9163e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.789E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -18.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1934 Biowin2 (Non-Linear Model) : 0.9683 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8000 (weeks ) Biowin4 (Primary Survey Model) : 3.7544 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6419 Biowin6 (MITI Non-Linear Model): 0.1001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1059 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.35E-014 Pa (3.26E-016 mm Hg) Log Koa (Koawin est ): 20.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.9E+007 Octanol/air (Koa) model: 4.97E+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 = 275.2751 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.976 Min 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 : 34.14 Log Koc: 1.533 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.079E+000 L/mol-sec Kb Half-Life at pH 8: 7.433 days Kb Half-Life at pH 7: 74.333 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.416 (BCF = 0.3835) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 3.49E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.48E+017 hours (1.45E+016 days) Half-Life from Model Lake : 3.797E+018 hours (1.582E+017 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.000396 0.933 1000 Water 29.7 360 1000 Soil 70.3 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 646 hr
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