- 10 of 10 defined stereocentres
6-O-beta-D-Glucopyranosyl-1-O-hexanoyl-beta-D-glucopyranose
CCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI=1S/C18H32O12/c1-2-3-4-5-10(20)30-18-16(26)14(24)12(22)9(29-18)7-27-17-15(25)13(23)11(21)8(6-19)28-17/h8-9,11-19,21-26H,2-7H2,1H3/t8-,9-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1
HSEIACQHFYAWOA-NDYKIFPOSA-N
CSID:8917088, http://www.chemspider.com/Chemical-Structure.8917088.html (accessed 21:30, Apr 19, 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) = -3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.01 (Adapted Stein & Brown method) Melting Pt (deg C): 279.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-019 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 9.812e+005 log Kow used: -3.23 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-023 atm-m3/mole Group Method: 1.28E-042 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.457E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.23 (KowWin est) Log Kaw used: -20.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8895 Biowin2 (Non-Linear Model) : 0.5533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.7582 (days ) Biowin4 (Primary Survey Model) : 4.5872 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2993 Biowin6 (MITI Non-Linear Model): 0.5661 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3187 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): 3.63E-014 Pa (2.72E-016 mm Hg) Log Koa (Koawin est ): 17.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E+007 Octanol/air (Koa) model: 3.91E+004 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 = 145.9727 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.596E-001 L/mol-sec Kb Half-Life at pH 8: 14.334 days Kb Half-Life at pH 7: 143.345 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.23 (estimated) Volatilization from Water: Henry LC: 9.04E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.359E+019 hours (5.663E+017 days) Half-Life from Model Lake : 1.483E+020 hours (6.178E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.53e-005 1.76 1000 Water 26.8 55.9 1000 Soil 73.2 112 1000 Sediment 0.0344 503 0 Persistence Time: 123 hr
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