- 6 of 6 defined stereocentres
Methyl (6R)-5-acetamido-4-O-acetyl-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC)OC(=O)C
InChI=1S/C14H23NO10/c1-6(17)15-10-9(24-7(2)18)4-14(23-3,13(21)22)25-12(10)11(20)8(19)5-16/h8-12,16,19-20H,4-5H2,1-3H3,(H,15,17)(H,21,22)/t8-,9+,10-,11-,12-,14-/m1/s1
LWHOUUJWFGBXPR-SVALUAMDSA-N
CSID:393521, http://www.chemspider.com/Chemical-Structure.393521.html (accessed 11:11, Mar 29, 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) = -2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.65 (Adapted Stein & Brown method) Melting Pt (deg C): 251.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-016 (Modified Grain method) Subcooled liquid VP: 3.37E-014 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): 9.384e+005 log Kow used: -2.66 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.942E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.66 (KowWin est) Log Kaw used: -23.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6282 Biowin2 (Non-Linear Model) : 0.5015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0929 (weeks ) Biowin4 (Primary Survey Model) : 4.3560 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8371 Biowin6 (MITI Non-Linear Model): 0.4450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3697 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): 4.49E-012 Pa (3.37E-014 mm Hg) Log Koa (Koawin est ): 21.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E+005 Octanol/air (Koa) model: 4.19E+008 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 = 70.6340 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.817 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 : 3.580E-003 L/mol-sec Kb Half-Life at pH 8: 6.135 years Kb Half-Life at pH 7: 61.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.66 (estimated) Volatilization from Water: Henry LC: 3.14E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.564E+022 hours (1.485E+021 days) Half-Life from Model Lake : 3.888E+023 hours (1.62E+022 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 3.33e-011 3.63 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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