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- 4 of 4 defined stereocentres
N-Acetyl-L-isoleucyl-N-[(2S)-6-amino-1-oxo-2-hexanyl]-L-leucinamide
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)[C@@H](C)CC)CC(C)C)CCCCN
InChI=1S/C20H38N4O4/c1-6-14(4)18(22-15(5)26)20(28)24-17(11-13(2)3)19(27)23-16(12-25)9-7-8-10-21/h12-14,16-18H,6-11,21H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t14-,16-,17-,18-/m0/s1
CRUTXKSXIUCGGL-DKIMLUQUSA-N
CSID:8176523, http://www.chemspider.com/Chemical-Structure.8176523.html (accessed 09:18, May 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.34 (Adapted Stein & Brown method) Melting Pt (deg C): 281.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-015 (Modified Grain method) Subcooled liquid VP: 3.96E-012 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): 785.1 log Kow used: 0.70 (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: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.76E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.807E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -17.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6267 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2026 (months ) Biowin4 (Primary Survey Model) : 4.1289 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3962 Biowin6 (MITI Non-Linear Model): 0.1560 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6389 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): 5.28E-010 Pa (3.96E-012 mm Hg) Log Koa (Koawin est ): 18.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68E+003 Octanol/air (Koa) model: 3.08E+005 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 = 116.3559 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.103 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 : 1.987E+004 Log Koc: 4.298 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: 0.70 (estimated) Volatilization from Water: Henry LC: 9.76E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.198E+016 hours (4.99E+014 days) Half-Life from Model Lake : 1.306E+017 hours (5.444E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.92e-007 2.21 1000 Water 46.1 1.44e+003 1000 Soil 53.8 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.23e+003 hr
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