Try beta.chemspider
- 6 of 6 defined stereocentres
(1R)-6-O-Acetyl-1,5-anhydro-1-[(9S)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl]-D-glucitol
O=C3c1c(cc(cc1O)CO)[C@@](O)(c2cccc(O)c23)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)COC(=O)C
InChI=1S/C23H24O11/c1-9(25)33-8-15-18(28)20(30)21(31)22(34-15)23(32)11-3-2-4-13(26)16(11)19(29)17-12(23)5-10(7-24)6-14(17)27/h2-6,15,18,20-22,24,26-28,30-32H,7-8H2,1H3/t15-,18-,20+,21-,22-,23+/m1/s1
NMZNYMHJMSGXQQ-GXAGFCNZSA-N
CSID:8823611, http://www.chemspider.com/Chemical-Structure.8823611.html (accessed 18:39, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 724.94 (Adapted Stein & Brown method) Melting Pt (deg C): 317.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-022 (Modified Grain method) Subcooled liquid VP: 4.2E-019 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): 18.53 log Kow used: 1.41 (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: Esters Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.206E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -21.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0370 Biowin2 (Non-Linear Model) : 0.7321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7959 (weeks ) Biowin4 (Primary Survey Model) : 3.8011 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6957 Biowin6 (MITI Non-Linear Model): 0.0843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3762 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): 5.6E-017 Pa (4.2E-019 mm Hg) Log Koa (Koawin est ): 23.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36E+010 Octanol/air (Koa) model: 2.49E+010 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 = 310.1628 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.829 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 : 190.5 Log Koc: 2.280 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec Kb Half-Life at pH 8: 30.478 days Kb Half-Life at pH 7: 304.777 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -1.101 (BCF = 0.07921) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 6.2E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.061E+020 hours (8.588E+018 days) Half-Life from Model Lake : 2.249E+021 hours (9.369E+019 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.000704 0.828 1000 Water 30.3 360 1000 Soil 69.6 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 640 hr
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