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- 3 of 3 defined stereocentres
(2S,4S)-1-[(2S)-2-Amino-2-{1-[4-(trifluoromethyl)benzyl]cyclopentyl}acetyl]-4-fluoro-2-pyrrolidinecarbonitrile
F[C@H]3C[C@@H](C#N)N(C(=O)[C@@H](N)C2(Cc1ccc(cc1)C(F)(F)F)CCCC2)C3
InChI=1S/C20H23F4N3O/c21-15-9-16(11-25)27(12-15)18(28)17(26)19(7-1-2-8-19)10-13-3-5-14(6-4-13)20(22,23)24/h3-6,15-17H,1-2,7-10,12,26H2/t15-,16-,17+/m0/s1
LEJYDQXESDLUKD-YESZJQIVSA-N
CSID:8378692, http://www.chemspider.com/Chemical-Structure.8378692.html (accessed 07:28, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.60 (Adapted Stein & Brown method) Melting Pt (deg C): 196.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-009 (Modified Grain method) Subcooled liquid VP: 2.01E-007 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): 0.7284 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.496 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.261E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -11.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5796 Biowin2 (Non-Linear Model) : 0.2679 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4088 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9615 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0317 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1993 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): 2.68E-005 Pa (2.01E-007 mm Hg) Log Koa (Koawin est ): 15.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.112 Octanol/air (Koa) model: 446 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.802 Mackay model : 0.9 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.4191 E-12 cm3/molecule-sec Half-Life = 0.438 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.256 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.182E+005 Log Koc: 5.714 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 = 2.343 (BCF = 220.2) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 1.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.727E+009 hours (4.053E+008 days) Half-Life from Model Lake : 1.061E+011 hours (4.421E+009 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 1.37e-006 10.5 1000 Water 4.1 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.54 3.89e+004 0 Persistence Time: 8.07e+003 hr
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