Try beta.chemspider
- 1 of 1 defined stereocentres
2-Oxo-2-{[(2,2,2-trifluoroethyl)carbamoyl]amino}ethyl (3S)-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxylate
FC(F)(F)CNC(=O)NC(=O)COC(=O)[C@H]2CC(=O)N(C1CCCC1)C2
InChI=1S/C15H20F3N3O5/c16-15(17,18)8-19-14(25)20-11(22)7-26-13(24)9-5-12(23)21(6-9)10-3-1-2-4-10/h9-10H,1-8H2,(H2,19,20,22,25)/t9-/m0/s1
BONIGSBWSBRFCT-VIFPVBQESA-N
CSID:7244268, http://www.chemspider.com/Chemical-Structure.7244268.html (accessed 10:03, Apr 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.60 (Adapted Stein & Brown method) Melting Pt (deg C): 243.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-012 (Modified Grain method) Subcooled liquid VP: 5.44E-010 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): 57.14 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.027E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -14.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4309 Biowin2 (Non-Linear Model) : 0.2181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9339 (months ) Biowin4 (Primary Survey Model) : 3.4604 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3482 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1491 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): 7.25E-008 Pa (5.44E-010 mm Hg) Log Koa (Koawin est ): 17.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.4 Octanol/air (Koa) model: 3.62E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.1239 E-12 cm3/molecule-sec Half-Life = 0.590 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.082 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 : 145.1 Log Koc: 2.162 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.074E-001 L/mol-sec Kb Half-Life at pH 8: 74.659 days Kb Half-Life at pH 7: 2.044 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.974 (BCF = 9.417) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 2.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.654E+013 hours (1.939E+012 days) Half-Life from Model Lake : 5.078E+014 hours (2.116E+013 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 4.32e-007 14.2 1000 Water 19.7 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.0975 1.3e+004 0 Persistence Time: 2.06e+003 hr
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