- 7 of 7 defined stereocentres
2-Acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-D-glucose
CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)O
InChI=1S/C14H21NO11/c1-5(18)15-6(3-16)12(10(21)8(20)4-17)26-14-11(22)7(19)2-9(25-14)13(23)24/h2-3,6-8,10-12,14,17,19-22H,4H2,1H3,(H,15,18)(H,23,24)/t6-,7-,8+,10+,11+,12+,14-/m0/s1
AALORNCJXUQNQW-FNGWHDOKSA-N
CSID:2339971, http://www.chemspider.com/Chemical-Structure.2339971.html (accessed 04:58, Apr 19, 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) = -5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.33 (Adapted Stein & Brown method) Melting Pt (deg C): 287.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.32E-020 (Modified Grain method) Subcooled liquid VP: 6.89E-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): 1e+006 log Kow used: -5.56 (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: Aldehydes-acid Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.153E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.56 (KowWin est) Log Kaw used: -24.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2334 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4761 (days-weeks ) Biowin4 (Primary Survey Model) : 4.7159 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0021 Biowin6 (MITI Non-Linear Model): 0.6975 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0547 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): 9.19E-015 Pa (6.89E-017 mm Hg) Log Koa (Koawin est ): 18.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E+008 Octanol/air (Koa) model: 1.3E+006 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 = 183.1505 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.701 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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: -5.56 (estimated) Volatilization from Water: Henry LC: 1.27E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.979E+022 hours (3.741E+021 days) Half-Life from Model Lake : 9.795E+023 hours (4.081E+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 1.21e-008 1.09 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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