- 6 of 7 defined stereocentres
(2R)-2-({[(2-{[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl)amino]acetyl}amino)-5-amino-5-oxopentanoic acid
CC(C(=O)NCC(=O)N[C@H](CCC(=O)N)C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
InChI=1S/C18H30N4O11/c1-7(16(28)20-5-12(26)22-9(17(29)30)3-4-11(19)25)32-15-13(21-8(2)24)18(31)33-10(6-23)14(15)27/h7,9-10,13-15,18,23,27,31H,3-6H2,1-2H3,(H2,19,25)(H,20,28)(H,21,24)(H,22,26)(H,29,30)/t7?,9-,10-,13-,14-,15-,18+/m1/s1
USNRRZCDLWCCFF-SBFLNXPPSA-N
CSID:111030, http://www.chemspider.com/Chemical-Structure.111030.html (accessed 08:10, Mar 29, 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) = -4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 897.98 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-029 (Modified Grain method) Subcooled liquid VP: 2.79E-025 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): 3.51e+005 log Kow used: -4.52 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-038 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.757E-035 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.52 (KowWin est) Log Kaw used: -35.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 31.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2145 Biowin2 (Non-Linear Model) : 0.9840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7522 (weeks ) Biowin4 (Primary Survey Model) : 4.7336 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6221 Biowin6 (MITI Non-Linear Model): 0.0521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5545 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): 3.72E-023 Pa (2.79E-025 mm Hg) Log Koa (Koawin est ): 31.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06E+016 Octanol/air (Koa) model: 4.88E+018 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 = 157.5793 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 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: -4.52 (estimated) Volatilization from Water: Henry LC: 3.72E-038 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.443E+034 hours (1.434E+033 days) Half-Life from Model Lake : 3.756E+035 hours (1.565E+034 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 8.89e-012 1.63 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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