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- 10 of 10 defined stereocentres
3-Cyclohexylpropyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
O([C@H]2[C@H](O)[C@@H](O)[C@H](OCCCC1CCCCC1)O[C@@H]2CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
InChI=1S/C21H38O11/c22-9-12-14(24)15(25)17(27)21(30-12)32-19-13(10-23)31-20(18(28)16(19)26)29-8-4-7-11-5-2-1-3-6-11/h11-28H,1-10H2/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m1/s1
FDBLAHXBTQUZSM-ZESVGKPKSA-N
CSID:8238242, http://www.chemspider.com/Chemical-Structure.8238242.html (accessed 16:40, Jun 14, 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) = -1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.62 (Adapted Stein & Brown method) Melting Pt (deg C): 293.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-020 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 8338 log Kow used: -1.00 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-022 atm-m3/mole Group Method: 2.87E-042 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.951E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.00 (KowWin est) Log Kaw used: -19.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2471 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2533 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0418 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9407 Biowin6 (MITI Non-Linear Model): 0.0805 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7003 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): 3.45E-015 Pa (2.59E-017 mm Hg) Log Koa (Koawin est ): 18.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E+008 Octanol/air (Koa) model: 9.89E+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 = 154.6797 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.830 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]: 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: -1.00 (estimated) Volatilization from Water: Henry LC: 6.08E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.08E+018 hours (8.666E+016 days) Half-Life from Model Lake : 2.269E+019 hours (9.454E+017 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 0.00159 1.66 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0597 1.87e+003 0 Persistence Time: 386 hr
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