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- 5 of 6 defined stereocentres
Ethyl 5-acetamido-6-[(1R,2R)-3-(carbamoylamino)-1,2-dihydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonate
O=C(N)NC[C@@H](O)[C@@H](O)C1O[C@](O)(C(=O)OCC)C[C@H](O)[C@H]1NC(=O)C
InChI=1S/C14H25N3O9/c1-3-25-12(22)14(24)4-7(19)9(17-6(2)18)11(26-14)10(21)8(20)5-16-13(15)23/h7-11,19-21,24H,3-5H2,1-2H3,(H,17,18)(H3,15,16,23)/t7-,8+,9+,10+,11?,14-/m0/s1
FKTYOUPQOSNUQP-KFBNZGERSA-N
CSID:8353229, http://www.chemspider.com/Chemical-Structure.8353229.html (accessed 06:53, Jun 17, 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) = -5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.15 (Adapted Stein & Brown method) Melting Pt (deg C): 273.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-018 (Modified Grain method) Subcooled liquid VP: 8.14E-016 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: -5.74 (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: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.488E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.74 (KowWin est) Log Kaw used: -23.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8962 Biowin2 (Non-Linear Model) : 0.9304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7059 (weeks-months) Biowin4 (Primary Survey Model) : 3.9600 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6618 Biowin6 (MITI Non-Linear Model): 0.2238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1937 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.09E-013 Pa (8.14E-016 mm Hg) Log Koa (Koawin est ): 17.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E+007 Octanol/air (Koa) model: 6.75E+004 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 = 79.3098 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.618 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 : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -5.74 (estimated) Volatilization from Water: Henry LC: 1.62E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.039E+021 hours (2.933E+020 days) Half-Life from Model Lake : 7.679E+022 hours (3.2E+021 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 4.77e-009 3.24 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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