Try beta.chemspider
- 4 of 5 defined stereocentres
2-Acetamido-3,6-anhydro-2-deoxy-5-O-(3-methylbutanoyl)-D-glucofuranose
O=C(O[C@H]1[C@H]2OC(O)[C@H](NC(=O)C)[C@H]2OC1)CC(C)C
InChI=1S/C13H21NO6/c1-6(2)4-9(16)19-8-5-18-12-10(14-7(3)15)13(17)20-11(8)12/h6,8,10-13,17H,4-5H2,1-3H3,(H,14,15)/t8-,10-,11-,12-,13?/m1/s1
XACKKSAZFKSCJT-FLBHPLMVSA-N
CSID:9589863, http://www.chemspider.com/Chemical-Structure.9589863.html (accessed 01:27, Jun 1, 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) = -0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.77 (Adapted Stein & Brown method) Melting Pt (deg C): 178.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-010 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 2.177e+004 log Kow used: -0.21 (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 : 3.92E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.179E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.21 (KowWin est) Log Kaw used: -17.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4591 Biowin2 (Non-Linear Model) : 0.4897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7929 (weeks ) Biowin4 (Primary Survey Model) : 3.9776 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5737 Biowin6 (MITI Non-Linear Model): 0.1585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2430 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): 2.48E-006 Pa (1.86E-008 mm Hg) Log Koa (Koawin est ): 17.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21 Octanol/air (Koa) model: 9.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.2826 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.801 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (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 : 1.266E-002 L/mol-sec Kb Half-Life at pH 8: 1.734 years Kb Half-Life at pH 7: 17.342 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.21 (estimated) Volatilization from Water: Henry LC: 3.92E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.532E+016 hours (1.055E+015 days) Half-Life from Model Lake : 2.762E+017 hours (1.151E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.42e-011 3.6 1000 Water 38.7 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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