Try beta.chemspider
- 6 of 6 defined stereocentres
(3R)-1,7-Bis(4-hydroxyphenyl)-3-heptanyl beta-D-glucopyranoside
c1cc(ccc1CCCC[C@H](CCc2ccc(cc2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI=1S/C25H34O8/c26-15-21-22(29)23(30)24(31)25(33-21)32-20(14-9-17-7-12-19(28)13-8-17)4-2-1-3-16-5-10-18(27)11-6-16/h5-8,10-13,20-31H,1-4,9,14-15H2/t20-,21-,22-,23+,24-,25-/m1/s1
MAUAGULXOHJIER-RRLSKXGXSA-N
CSID:10272906, http://www.chemspider.com/Chemical-Structure.10272906.html (accessed 23:19, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.24 (Adapted Stein & Brown method) Melting Pt (deg C): 289.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-020 (Modified Grain method) Subcooled liquid VP: 5.04E-017 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): 18.27 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-024 atm-m3/mole Group Method: 1.86E-034 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.925E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -21.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8085 Biowin2 (Non-Linear Model) : 0.0485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7626 (weeks ) Biowin4 (Primary Survey Model) : 3.6210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3250 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1684 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): 6.72E-015 Pa (5.04E-017 mm Hg) Log Koa (Koawin est ): 24.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E+008 Octanol/air (Koa) model: 6.59E+011 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 = 169.3756 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 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 : 3112 Log Koc: 3.493 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 = 0.825 (BCF = 6.68) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 6.02E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.092E+020 hours (8.715E+018 days) Half-Life from Model Lake : 2.282E+021 hours (9.508E+019 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 4e-006 1.52 1000 Water 17.3 360 1000 Soil 82.5 720 1000 Sediment 0.208 3.24e+003 0 Persistence Time: 769 hr
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