Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-1-(4-Chlorophenyl)-N-(3-fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide
c1cc(cc(c1)F)NC(=O)[C@@H]2CC(=O)N(C2)c3ccc(cc3)Cl
InChI=1S/C17H14ClFN2O2/c18-12-4-6-15(7-5-12)21-10-11(8-16(21)22)17(23)20-14-3-1-2-13(19)9-14/h1-7,9,11H,8,10H2,(H,20,23)/t11-/m1/s1
RMESBCSZBRYILV-LLVKDONJSA-N
CSID:659579, http://www.chemspider.com/Chemical-Structure.659579.html (accessed 13:39, Jun 14, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.57 (Adapted Stein & Brown method) Melting Pt (deg C): 220.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-011 (Modified Grain method) Subcooled liquid VP: 1.04E-008 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): 78.31 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.769E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -9.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0170 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7418 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6266 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1166 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6660 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 11.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 0.155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9521 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9161 Log Koc: 3.962 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 = 1.105 (BCF = 12.73) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 8.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.256E+008 hours (5.235E+006 days) Half-Life from Model Lake : 1.371E+009 hours (5.711E+007 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 0.00339 7.34 1000 Water 15.3 4.32e+003 1000 Soil 84.6 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 4.02e+003 hr
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