Try beta.chemspider
- 5 of 5 defined stereocentres
Cyclohexyl 3,4,6-tri-O-acetyl-beta-D-galactopyranoside
O=C(OC[C@H]2O[C@@H](OC1CCCCC1)[C@H](O)[C@@H](OC(=O)C)[C@H]2OC(=O)C)C
InChI=1S/C18H28O9/c1-10(19)23-9-14-16(24-11(2)20)17(25-12(3)21)15(22)18(27-14)26-13-7-5-4-6-8-13/h13-18,22H,4-9H2,1-3H3/t14-,15-,16+,17-,18-/m1/s1
JJDGHEWXPWJRNT-UYTYNIKBSA-N
CSID:8425149, http://www.chemspider.com/Chemical-Structure.8425149.html (accessed 00:48, Apr 30, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.33 (Adapted Stein & Brown method) Melting Pt (deg C): 132.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-009 (Modified Grain method) Subcooled liquid VP: 1.56E-008 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): 441.2 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44105 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.82E-018 atm-m3/mole Group Method: 7.73E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.506E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -15.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5492 Biowin2 (Non-Linear Model) : 0.9818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9041 (weeks ) Biowin4 (Primary Survey Model) : 4.0842 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9758 Biowin6 (MITI Non-Linear Model): 0.5829 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3938 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): 2.08E-006 Pa (1.56E-008 mm Hg) Log Koa (Koawin est ): 17.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44 Octanol/air (Koa) model: 3.59E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.3753 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.749 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (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 : 3.568E-001 L/mol-sec Kb Half-Life at pH 8: 22.481 days Kb Half-Life at pH 7: 224.808 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.583 (BCF = 3.828) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 7.82E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.476E+014 hours (6.148E+012 days) Half-Life from Model Lake : 1.61E+015 hours (6.707E+013 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 9.67e-009 3.5 1000 Water 26.9 360 1000 Soil 73 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 671 hr
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