- 3 of 3 defined stereocentres
5-Oxo-L-prolyl-3-(1H-pyrazol-5-yl)-L-alanyl-L-prolinamide
c1cn[nH]c1C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3
InChI=1S/C16H22N6O4/c17-14(24)12-2-1-7-22(12)16(26)11(8-9-5-6-18-21-9)20-15(25)10-3-4-13(23)19-10/h5-6,10-12H,1-4,7-8H2,(H2,17,24)(H,18,21)(H,19,23)(H,20,25)/t10-,11-,12-/m0/s1
YMUAIJKCQCFCKS-SRVKXCTJSA-N
CSID:4947734, http://www.chemspider.com/Chemical-Structure.4947734.html (accessed 01:49, 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) = -1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.42 (Adapted Stein & Brown method) Melting Pt (deg C): 320.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-017 (Modified Grain method) Subcooled liquid VP: 2.39E-014 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): 6477 log Kow used: -1.64 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.172E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.64 (KowWin est) Log Kaw used: -22.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4703 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1066 (months ) Biowin4 (Primary Survey Model) : 4.0781 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1741 Biowin6 (MITI Non-Linear Model): 0.0307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4351 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): 3.19E-012 Pa (2.39E-014 mm Hg) Log Koa (Koawin est ): 21.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E+005 Octanol/air (Koa) model: 3.59E+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 = 154.2565 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.832 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 : 1.447E+004 Log Koc: 4.160 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: -1.64 (estimated) Volatilization from Water: Henry LC: 3.83E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.91E+021 hours (1.213E+020 days) Half-Life from Model Lake : 3.175E+022 hours (1.323E+021 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 4.31e-010 1.66 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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