Try beta.chemspider
1-(4-Bromophenyl)-N-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide
CC(C)c1ccc(cc1)NC(=O)C2CC(=O)N(C2)c3ccc(cc3)Br
InChI=1S/C20H21BrN2O2/c1-13(2)14-3-7-17(8-4-14)22-20(25)15-11-19(24)23(12-15)18-9-5-16(21)6-10-18/h3-10,13,15H,11-12H2,1-2H3,(H,22,25)
BDDCXNJRAQUEFK-UHFFFAOYSA-N
CSID:2136148, http://www.chemspider.com/Chemical-Structure.2136148.html (accessed 18:51, Jul 6, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.06 (Adapted Stein & Brown method) Melting Pt (deg C): 240.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-012 (Modified Grain method) Subcooled liquid VP: 8.51E-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): 1.564 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.62E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.354E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -9.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9211 Biowin2 (Non-Linear Model) : 0.8309 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9931 (months ) Biowin4 (Primary Survey Model) : 3.4576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0470 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5042 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): 1.13E-007 Pa (8.51E-010 mm Hg) Log Koa (Koawin est ): 13.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.4 Octanol/air (Koa) model: 5.58 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.5486 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.512 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 : 2.793E+004 Log Koc: 4.446 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 = 2.261 (BCF = 182.3) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 7.62E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.539E+008 hours (6.413E+006 days) Half-Life from Model Lake : 1.679E+009 hours (6.996E+007 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.0406 7.02 1000 Water 9.79 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 2.03 1.3e+004 0 Persistence Time: 2.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight