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- 2 of 2 defined stereocentres
N~2~-(Trifluoroacetyl)-L-lysyl-N-(4-isopropylphenyl)-L-leucinamide
CC(C)C[C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O)[C@H](CCCCN)NC(=O)C(F)(F)F
InChI=1S/C23H35F3N4O3/c1-14(2)13-19(21(32)28-17-10-8-16(9-11-17)15(3)4)29-20(31)18(7-5-6-12-27)30-22(33)23(24,25)26/h8-11,14-15,18-19H,5-7,12-13,27H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)/t18-,19-/m0/s1
OSCPPTDAQZTYFO-OALUTQOASA-N
CSID:393022, http://www.chemspider.com/Chemical-Structure.393022.html (accessed 18:37, Apr 26, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.07 (Adapted Stein & Brown method) Melting Pt (deg C): 290.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-015 (Modified Grain method) Subcooled liquid VP: 1.26E-012 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): 1.126 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 472.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.786E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -15.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8411 Biowin2 (Non-Linear Model) : 0.5962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4289 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4826 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1086 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8392 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): 1.68E-010 Pa (1.26E-012 mm Hg) Log Koa (Koawin est ): 19.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+004 Octanol/air (Koa) model: 2.82E+006 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 = 57.0831 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.249 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 : 1.024E+006 Log Koc: 6.010 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 = 1.986 (BCF = 96.74) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 6.58E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.934E+014 hours (8.059E+012 days) Half-Life from Model Lake : 2.11E+015 hours (8.792E+013 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 1.79e-005 4.5 1000 Water 4.83 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.511 3.89e+004 0 Persistence Time: 7.56e+003 hr
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