- 3 of 3 defined stereocentres
(2S,3S)-3-Amino-4-[(3S)-3-fluoro-1-pyrrolidinyl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide
CN(C)C(=O)[C@@H](C1=CC=C(C=C1)C2=CN3C(=NC=N3)C=C2)[C@@H](C(=O)N4CC[C@@H](C4)F)N
InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1
ZNHVIJAGMFQGMS-IHPCNDPISA-N
CSID:8495608, http://www.chemspider.com/Chemical-Structure.8495608.html (accessed 22:11, 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.60 (Adapted Stein & Brown method) Melting Pt (deg C): 258.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-013 (Modified Grain method) Subcooled liquid VP: 8.02E-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): 628.4 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.000E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -18.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1743 Biowin2 (Non-Linear Model) : 0.9829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1023 (months ) Biowin4 (Primary Survey Model) : 3.6209 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1690 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6128 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): 1.07E-008 Pa (8.02E-011 mm Hg) Log Koa (Koawin est ): 19.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 281 Octanol/air (Koa) model: 9.18E+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 = 105.2362 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.220 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 : 1.879E+006 Log Koc: 6.274 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: 0.63 (estimated) Volatilization from Water: Henry LC: 2.79E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.324E+017 hours (1.801E+016 days) Half-Life from Model Lake : 4.717E+018 hours (1.965E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.09e-010 2.44 1000 Water 46.6 1.44e+003 1000 Soil 53.3 2.88e+003 1000 Sediment 0.0944 1.3e+004 0 Persistence Time: 1.22e+003 hr
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