Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-N-(3-Acetamidophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide
O=C(Nc1cccc(c1)NC(=O)[C@H]3CC(=O)N(CCc2ccc(F)cc2)C3)C
InChI=1S/C21H22FN3O3/c1-14(26)23-18-3-2-4-19(12-18)24-21(28)16-11-20(27)25(13-16)10-9-15-5-7-17(22)8-6-15/h2-8,12,16H,9-11,13H2,1H3,(H,23,26)(H,24,28)/t16-/m0/s1
AWSLXCPMJCFVSM-INIZCTEOSA-N
CSID:5759869, http://www.chemspider.com/Chemical-Structure.5759869.html (accessed 18:12, May 21, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.52 (Adapted Stein & Brown method) Melting Pt (deg C): 278.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-014 (Modified Grain method) Subcooled liquid VP: 6.37E-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): 168.9 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.047E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -16.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4401 Biowin2 (Non-Linear Model) : 0.0132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7074 (recalcitrant) Biowin4 (Primary Survey Model) : 3.8558 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0805 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0069 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): 8.49E-010 Pa (6.37E-012 mm Hg) Log Koa (Koawin est ): 18.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E+003 Octanol/air (Koa) model: 3.89E+005 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 = 118.7781 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.081 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 : 1.264E+005 Log Koc: 5.102 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 = 0.527 (BCF = 3.364) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 6E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.911E+015 hours (7.961E+013 days) Half-Life from Model Lake : 2.084E+016 hours (8.685E+014 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.03e-006 2.16 1000 Water 35 4.32e+003 1000 Soil 64.9 8.64e+003 1000 Sediment 0.0967 3.89e+004 0 Persistence Time: 2.18e+003 hr
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