- 3 of 4 defined stereocentres
5-Oxo-L-prolyl-N-({(2S)-1-[2-(4-hydroxyphenyl)ethyl]-2-pyrrolidinyl}carbonyl)-3-(4H-imidazol-4-yl)-L-alaninamide
c1cc(ccc1CCN2CCC[C@H]2C(=O)NC(=O)[C@H](CC3C=NC=N3)NC(=O)[C@@H]4CCC(=O)N4)O
InChI=1S/C24H30N6O5/c31-17-5-3-15(4-6-17)9-11-30-10-1-2-20(30)24(35)29-23(34)19(12-16-13-25-14-26-16)28-22(33)18-7-8-21(32)27-18/h3-6,13-14,16,18-20,31H,1-2,7-12H2,(H,27,32)(H,28,33)(H,29,34,35)/t16?,18-,19-,20-/m0/s1
MYHAKKNGRRKYTF-DMSDIXQISA-N
CSID:168956, http://www.chemspider.com/Chemical-Structure.168956.html (accessed 10:58, Apr 19, 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) = 0.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 883.09 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-024 (Modified Grain method) Subcooled liquid VP: 2.94E-020 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): 150.2 log Kow used: 0.07 (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 Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.422E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.07 (KowWin est) Log Kaw used: -25.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9033 Biowin2 (Non-Linear Model) : 0.6904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7511 (months ) Biowin4 (Primary Survey Model) : 3.2456 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3046 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3140 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): 3.92E-018 Pa (2.94E-020 mm Hg) Log Koa (Koawin est ): 25.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+011 Octanol/air (Koa) model: 1.64E+013 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 = 187.1422 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.28E+007 Log Koc: 7.358 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: 0.07 (estimated) Volatilization from Water: Henry LC: 4.3E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.991E+024 hours (1.246E+023 days) Half-Life from Model Lake : 3.263E+025 hours (1.36E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.77e-007 1.37 1000 Water 48.7 1.44e+003 1000 Soil 51.3 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.18e+003 hr
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