- 4 of 4 defined stereocentres
N~2~-{(2R,3S)-3-[Formyl(hydroxy)amino]-2-isobutyl-4-methylpentanoyl}-N-2-pyridinyl-L-isoleucinamide
CC[C@H](C)[C@@H](C(=O)Nc1ccccn1)NC(=O)[C@H](CC(C)C)[C@H](C(C)C)N(C=O)O
InChI=1S/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/t16-,17+,19-,20-/m0/s1
SMZPWUUYPYYHIV-HNJRGHQBSA-N
CSID:187610, http://www.chemspider.com/Chemical-Structure.187610.html (accessed 03:19, Nov 29, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.49 (Adapted Stein & Brown method) Melting Pt (deg C): 281.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-018 (Modified Grain method) Subcooled liquid VP: 4.25E-015 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): 41.36 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.175E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -19.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8131 Biowin2 (Non-Linear Model) : 0.6860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9472 (months ) Biowin4 (Primary Survey Model) : 3.6331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4891 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4609 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): 5.67E-013 Pa (4.25E-015 mm Hg) Log Koa (Koawin est ): 21.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29E+006 Octanol/air (Koa) model: 2.82E+008 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 = 139.6539 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.919 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 : 1.91E+004 Log Koc: 4.281 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 = 0.870 (BCF = 7.418) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 2.33E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.153E+017 hours (2.147E+016 days) Half-Life from Model Lake : 5.622E+018 hours (2.342E+017 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 6.96e-006 1.84 1000 Water 22.3 1.44e+003 1000 Soil 77.6 2.88e+003 1000 Sediment 0.0925 1.3e+004 0 Persistence Time: 1.93e+003 hr
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