Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-N-[4-(Dimethylamino)phenyl]-1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide
Cc1ccc(cc1C)N2C[C@H](CC2=O)C(=O)Nc3ccc(cc3)N(C)C
InChI=1S/C21H25N3O2/c1-14-5-8-19(11-15(14)2)24-13-16(12-20(24)25)21(26)22-17-6-9-18(10-7-17)23(3)4/h5-11,16H,12-13H2,1-4H3,(H,22,26)/t16-/m0/s1
ZJHKMZCCWVSSMH-INIZCTEOSA-N
CSID:1076247, http://www.chemspider.com/Chemical-Structure.1076247.html (accessed 14:32, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.22 (Adapted Stein & Brown method) Melting Pt (deg C): 239.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-012 (Modified Grain method) Subcooled liquid VP: 8.95E-010 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): 26.1 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.548E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -11.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9046 Biowin2 (Non-Linear Model) : 0.9115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9096 (months ) Biowin4 (Primary Survey Model) : 3.3265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0282 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1458 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): 1.19E-007 Pa (8.95E-010 mm Hg) Log Koa (Koawin est ): 13.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.1 Octanol/air (Koa) model: 18.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.5752 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.607E+004 Log Koc: 4.416 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 = 1.434 (BCF = 27.16) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.777E+009 hours (2.407E+008 days) Half-Life from Model Lake : 6.302E+010 hours (2.626E+009 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 0.00154 1.17 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.183 1.3e+004 0 Persistence Time: 2.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight