- 4 of 5 defined stereocentres
5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S,3S)-3-methyl-2-pyrrolidinyl]carbonyl}-L-alaninamide
C[C@H]1CCN[C@@H]1C(=O)NC(=O)[C@H](CC2C=NC=N2)NC(=O)[C@@H]3CCC(=O)N3
InChI=1S/C17H24N6O4/c1-9-4-5-19-14(9)17(27)23-16(26)12(6-10-7-18-8-20-10)22-15(25)11-2-3-13(24)21-11/h7-12,14,19H,2-6H2,1H3,(H,21,24)(H,22,25)(H,23,26,27)/t9-,10?,11-,12-,14-/m0/s1
YRANAJWOIWUDMB-QJMVCYGNSA-N
CSID:151684, http://www.chemspider.com/Chemical-Structure.151684.html (accessed 02:29, 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) = -1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 765.89 (Adapted Stein & Brown method) Melting Pt (deg C): 336.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-019 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 2306 log Kow used: -1.22 (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 Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.723E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.22 (KowWin est) Log Kaw used: -21.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1425 Biowin2 (Non-Linear Model) : 0.9846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2834 (weeks-months) Biowin4 (Primary Survey Model) : 3.7588 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0316 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5852 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): 3.71E-013 Pa (2.78E-015 mm Hg) Log Koa (Koawin est ): 19.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E+006 Octanol/air (Koa) model: 1.55E+007 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 = 134.8219 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.952 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 : 2.411E+005 Log Koc: 5.382 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: -1.22 (estimated) Volatilization from Water: Henry LC: 2.33E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.875E+019 hours (2.031E+018 days) Half-Life from Model Lake : 5.318E+020 hours (2.216E+019 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 3.02e-007 1.9 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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