Try beta.chemspider
- 10 of 10 defined stereocentres
4-O-alpha-D-Glucopyranosyl-6-O-octanoyl-beta-D-glucopyranose
O=C(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CCCCCCC
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-12(22)29-9-11-18(15(25)16(26)19(28)30-11)32-20-17(27)14(24)13(23)10(8-21)31-20/h10-11,13-21,23-28H,2-9H2,1H3/t10-,11-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1
DIHQRQIBNFBFPV-JVFUNFGGSA-N
CSID:8327354, http://www.chemspider.com/Chemical-Structure.8327354.html (accessed 22:04, Apr 23, 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) = -2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.21 (Adapted Stein & Brown method) Melting Pt (deg C): 290.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-020 (Modified Grain method) Subcooled liquid VP: 4.31E-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): 6.075e+004 log Kow used: -2.02 (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 : 1.59E-022 atm-m3/mole Group Method: 2.56E-042 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.881E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.02 (KowWin est) Log Kaw used: -20.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8761 Biowin2 (Non-Linear Model) : 0.4540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6962 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5468 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3146 Biowin6 (MITI Non-Linear Model): 0.5781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3707 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): 5.75E-015 Pa (4.31E-017 mm Hg) Log Koa (Koawin est ): 18.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E+008 Octanol/air (Koa) model: 3.61E+005 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 = 178.9162 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 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 : 1.365E-001 L/mol-sec Kb Half-Life at pH 8: 58.774 days Kb Half-Life at pH 7: 1.609 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.02 (estimated) Volatilization from Water: Henry LC: 1.59E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.97E+018 hours (3.321E+017 days) Half-Life from Model Lake : 8.695E+019 hours (3.623E+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 0.000247 1.43 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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