Try beta.chemspider
- 2 of 4 defined stereocentres
(2S,4S)-4-Fluoro-1-(N-{4-[4-(trifluoromethyl)phenyl]cyclohexyl}glycyl)-2-pyrrolidinecarbonitrile
F[C@H]3C[C@@H](C#N)N(C(=O)CNC2CCC(c1ccc(cc1)C(F)(F)F)CC2)C3
InChI=1S/C20H23F4N3O/c21-16-9-18(10-25)27(12-16)19(28)11-26-17-7-3-14(4-8-17)13-1-5-15(6-2-13)20(22,23)24/h1-2,5-6,14,16-18,26H,3-4,7-9,11-12H2/t14?,16-,17?,18-/m0/s1
ZNCVGRAZZHCMRQ-STCOUPBVSA-N
CSID:8472036, http://www.chemspider.com/Chemical-Structure.8472036.html (accessed 18:19, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.34 (Adapted Stein & Brown method) Melting Pt (deg C): 193.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-009 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 0.7109 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.266E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -11.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7636 Biowin2 (Non-Linear Model) : 0.6722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6210 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0591 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5933 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): 2.43E-005 Pa (1.82E-007 mm Hg) Log Koa (Koawin est ): 15.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.124 Octanol/air (Koa) model: 275 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.817 Mackay model : 0.908 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.3627 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.829 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.982E+004 Log Koc: 4.953 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 = 2.352 (BCF = 225.1) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.865E+009 hours (2.444E+008 days) Half-Life from Model Lake : 6.398E+010 hours (2.666E+009 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 2.45e-006 5.66 1000 Water 4.09 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 1.58 3.89e+004 0 Persistence Time: 8.08e+003 hr
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