Try beta.chemspider
- 7 of 7 defined stereocentres
1-(3,4-Dihydroxyphenyl)-3-[(2R,3R,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-3-yl]-1-propanone
O=C(c1ccc(O)c(O)c1)CC[C@H]3O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]3c2ccc(O)c(O)c2)CO
InChI=1S/C23H26O11/c24-9-18-19(30)20(31)22-23(33-18)32-17(21(34-22)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-31H,5-6,9H2/t17-,18-,19-,20+,21-,22-,23-/m1/s1
XBAOUURGPFGYBL-CARAORCDSA-N
CSID:8272142, http://www.chemspider.com/Chemical-Structure.8272142.html (accessed 16:09, May 21, 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) = -0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.76 (Adapted Stein & Brown method) Melting Pt (deg C): 314.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-022 (Modified Grain method) Subcooled liquid VP: 6.92E-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): 4046 log Kow used: -0.04 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-036 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.959E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.04 (KowWin est) Log Kaw used: -33.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 33.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4239 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7988 (weeks ) Biowin4 (Primary Survey Model) : 3.6531 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4137 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1688 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): 9.23E-017 Pa (6.92E-019 mm Hg) Log Koa (Koawin est ): 33.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E+010 Octanol/air (Koa) model: 1.12E+021 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 = 183.2362 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 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 : 14.19 Log Koc: 1.152 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: -0.04 (estimated) Volatilization from Water: Henry LC: 4.89E-036 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.619E+032 hours (1.091E+031 days) Half-Life from Model Lake : 2.857E+033 hours (1.19E+032 days) Removal In Wastewater Treatment: Total removal: 1.85 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 3.67e-016 1.4 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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