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N-(2,4-Dichlorophenyl)-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide
CC(C)c1ccc(cc1)N2CC(CC2=O)C(=O)Nc3ccc(cc3Cl)Cl
InChI=1S/C20H20Cl2N2O2/c1-12(2)13-3-6-16(7-4-13)24-11-14(9-19(24)25)20(26)23-18-8-5-15(21)10-17(18)22/h3-8,10,12,14H,9,11H2,1-2H3,(H,23,26)
RRVKJPQBZJNKSB-UHFFFAOYSA-N
CSID:2195624, http://www.chemspider.com/Chemical-Structure.2195624.html (accessed 04:31, Jun 1, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.75 (Adapted Stein & Brown method) Melting Pt (deg C): 243.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-012 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 2.492 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.103E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -9.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6714 Biowin2 (Non-Linear Model) : 0.3500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7380 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2948 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0859 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2133 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): 7.63E-008 Pa (5.72E-010 mm Hg) Log Koa (Koawin est ): 13.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.3 Octanol/air (Koa) model: 2.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0483 E-12 cm3/molecule-sec Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.770 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 : 4.618E+004 Log Koc: 4.664 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 = 2.134 (BCF = 136.2) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+008 hours (4.596E+006 days) Half-Life from Model Lake : 1.203E+009 hours (5.014E+007 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.024 7.54 1000 Water 5.29 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.951 3.89e+004 0 Persistence Time: 6.19e+003 hr
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