Try beta.chemspider
5-Deoxy-1-O-methyl-1-C-(3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl)pent-2-ulose
Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)C(C(C)O)O)OC)O)O
InChI=1S/C21H24O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,21-27H,5H2,1-3H3
AOCJXLJIUYHXRS-UHFFFAOYSA-N
CSID:2035543, http://www.chemspider.com/Chemical-Structure.2035543.html (accessed 23:18, Apr 25, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.78 (Adapted Stein & Brown method) Melting Pt (deg C): 284.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-019 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 196.2 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3208e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.314E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -17.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1467 Biowin2 (Non-Linear Model) : 0.4842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7158 (weeks-months) Biowin4 (Primary Survey Model) : 3.5574 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2503 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8267 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): 1.55E-014 Pa (1.16E-016 mm Hg) Log Koa (Koawin est ): 19.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+008 Octanol/air (Koa) model: 4.56E+006 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 = 289.3412 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.616 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 : 18.7 Log Koc: 1.272 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 = -0.706 (BCF = 0.197) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 1.12E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.072E+016 hours (4.466E+014 days) Half-Life from Model Lake : 1.169E+017 hours (4.872E+015 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 0.0129 0.887 1000 Water 26.2 900 1000 Soil 73.7 1.8e+003 1000 Sediment 0.0933 8.1e+003 0 Persistence Time: 1.18e+003 hr
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