- 4 of 5 defined stereocentres
2-Amino-2-deoxy-D-gulopyranose
O[C@@H]1[C@@H](O)[C@H](OC(O)[C@@H]1N)CO CopyCopied
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6?/m1/s1 CopyCopied
MSWZFWKMSRAUBD-QTVWNMPRSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.74 (Adapted Stein & Brown method) Melting Pt (deg C): 134.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-008 (Modified Grain method) Subcooled liquid VP: 2.54E-007 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: -2.20 (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 : 2.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.762E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.20 (KowWin est) Log Kaw used: -14.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1036 Biowin2 (Non-Linear Model) : 0.9319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4589 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1406 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9700 Biowin6 (MITI Non-Linear Model): 0.6814 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5104 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): 3.39E-005 Pa (2.54E-007 mm Hg) Log Koa (Koawin est ): 12.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0886 Octanol/air (Koa) model: 1.39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.762 Mackay model : 0.876 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.2708 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.902 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.819 (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: -2.20 (estimated) Volatilization from Water: Henry LC: 2.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.871E+013 hours (1.196E+012 days) Half-Life from Model Lake : 3.132E+014 hours (1.305E+013 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 4.5e-009 1.8 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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