- 2 of 2 defined stereocentres
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-prolyl-N-[(2S)-2-(methylamino)propanoyl]glycinamide
C[C@@H](C(=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NC
InChI=1S/C16H28N4O5/c1-10(17-5)13(22)19-12(21)9-18-14(23)11-7-6-8-20(11)15(24)25-16(2,3)4/h10-11,17H,6-9H2,1-5H3,(H,18,23)(H,19,21,22)/t10-,11-/m0/s1
SSXPCLRKGWODAY-QWRGUYRKSA-N
CSID:113718, http://www.chemspider.com/Chemical-Structure.113718.html (accessed 09:39, Mar 28, 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) = -0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.66 (Adapted Stein & Brown method) Melting Pt (deg C): 270.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-014 (Modified Grain method) Subcooled liquid VP: 1.77E-011 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): 809.8 log Kow used: -0.54 (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 Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.056E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.54 (KowWin est) Log Kaw used: -17.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8375 Biowin2 (Non-Linear Model) : 0.7379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1229 (months ) Biowin4 (Primary Survey Model) : 3.6224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0917 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7470 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): 2.36E-009 Pa (1.77E-011 mm Hg) Log Koa (Koawin est ): 16.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+003 Octanol/air (Koa) model: 8.05E+003 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 = 113.2770 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.133 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 : 3124 Log Koc: 3.495 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.399E-018 L/mol-sec Kb Half-Life at pH 8: 1.570E+016 years Kb Half-Life at pH 7: 1.570E+017 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.54 (estimated) Volatilization from Water: Henry LC: 2.15E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.141E+015 hours (2.142E+014 days) Half-Life from Model Lake : 5.609E+016 hours (2.337E+015 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 2.37e-007 2.27 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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