- 5 of 5 defined stereocentres
(6R)-5-Acetamido-4-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,6-anhydro-3,4,5-trideoxy-L-threo-hex-2-enonic acid
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CN)O)O)C(=O)O)N
InChI=1S/C11H19N3O6/c1-4(15)14-8-5(13)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,16-17H,3,12-13H2,1H3,(H,14,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
XDWUALXMEIYOQM-UFGQHTETSA-N
CSID:393150, http://www.chemspider.com/Chemical-Structure.393150.html (accessed 19:49, Nov 30, 2023)
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) = -4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.25 (Adapted Stein & Brown method) Melting Pt (deg C): 317.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-016 (Modified Grain method) Subcooled liquid VP: 3.1E-013 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: -4.74 (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-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.052E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.74 (KowWin est) Log Kaw used: -25.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1704 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2304 (weeks ) Biowin4 (Primary Survey Model) : 4.3571 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5416 Biowin6 (MITI Non-Linear Model): 0.0702 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4774 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): 4.13E-011 Pa (3.1E-013 mm Hg) Log Koa (Koawin est ): 20.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E+004 Octanol/air (Koa) model: 5.69E+007 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 = 171.2996 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.749 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: -4.74 (estimated) Volatilization from Water: Henry LC: 1.92E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.187E+023 hours (2.161E+022 days) Half-Life from Model Lake : 5.658E+024 hours (2.358E+023 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 3.29e-013 1.14 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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