- 4 of 5 defined stereocentres
2-Amino-2-deoxy-6-O-sulfo-D-glucopyranose
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OS(=O)(=O)O
InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
MTDHILKWIRSIHB-IVMDWMLBSA-N
CSID:8057288, http://www.chemspider.com/Chemical-Structure.8057288.html (accessed 03:10, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.54 (Adapted Stein & Brown method) Melting Pt (deg C): 200.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-012 (Modified Grain method) Subcooled liquid VP: 1.32E-010 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: -4.76 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.26E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.310E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.76 (KowWin est) Log Kaw used: -20.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9068 Biowin2 (Non-Linear Model) : 0.5894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1220 (weeks ) Biowin4 (Primary Survey Model) : 3.8956 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5707 Biowin6 (MITI Non-Linear Model): 0.0721 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3777 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): 1.76E-008 Pa (1.32E-010 mm Hg) Log Koa (Koawin est ): 15.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 170 Octanol/air (Koa) model: 1.26E+003 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 = 139.0541 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.923 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: -4.76 (estimated) Volatilization from Water: Henry LC: 8.26E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.141E+019 hours (4.755E+017 days) Half-Life from Model Lake : 1.245E+020 hours (5.187E+018 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 1.73e-011 1.85 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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