- 7 of 7 defined stereocentres
(2S)-2-[(2-{[(2S,3R,4R,5S,6R)-6-(Aminomethyl)-3-{[(2S)-2-aminopropanoyl]amino}-4,5-dihydroxytetrahydro-2H-pyran-2-yl]oxy}ethyl)amino]-4-methylpentanamide
O=C(N)[C@@H](NCCO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](N)C)CN)CC(C)C
InChI=1S/C17H35N5O6/c1-8(2)6-10(15(20)25)21-4-5-27-17-12(22-16(26)9(3)19)14(24)13(23)11(7-18)28-17/h8-14,17,21,23-24H,4-7,18-19H2,1-3H3,(H2,20,25)(H,22,26)/t9-,10-,11+,12+,13+,14+,17-/m0/s1
HKSNUTVJBMMJIG-SWNFMPTGSA-N
CSID:8915383, http://www.chemspider.com/Chemical-Structure.8915383.html (accessed 13:44, Apr 20, 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) = -5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.85 (Adapted Stein & Brown method) Melting Pt (deg C): 285.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-019 (Modified Grain method) Subcooled liquid VP: 5.13E-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: -5.18 (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 : 4.87E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.564E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.18 (KowWin est) Log Kaw used: -27.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0590 Biowin2 (Non-Linear Model) : 0.7924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5706 (weeks-months) Biowin4 (Primary Survey Model) : 4.0428 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2932 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4518 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): 6.84E-014 Pa (5.13E-016 mm Hg) Log Koa (Koawin est ): 22.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E+007 Octanol/air (Koa) model: 8.15E+009 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 = 257.9963 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.850 Min 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: -5.18 (estimated) Volatilization from Water: Henry LC: 4.87E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.421E+026 hours (1.009E+025 days) Half-Life from Model Lake : 2.641E+027 hours (1.1E+026 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 2.45e-013 0.995 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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