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N-(2-Bromophenyl)-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide
Cc1ccc(cc1)N2CC(CC2=O)C(=O)N3CCC(CC3)C(=O)Nc4ccccc4Br
InChI=1S/C24H26BrN3O3/c1-16-6-8-19(9-7-16)28-15-18(14-22(28)29)24(31)27-12-10-17(11-13-27)23(30)26-21-5-3-2-4-20(21)25/h2-9,17-18H,10-15H2,1H3,(H,26,30)
LHUICHFCKACANW-UHFFFAOYSA-N
CSID:17529369, http://www.chemspider.com/Chemical-Structure.17529369.html (accessed 16:27, Apr 29, 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): 672.29 (Adapted Stein & Brown method) Melting Pt (deg C): 293.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-016 (Modified Grain method) Subcooled liquid VP: 9.17E-013 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): 8.994 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.775E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -15.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0917 Biowin2 (Non-Linear Model) : 0.9570 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7552 (months ) Biowin4 (Primary Survey Model) : 3.5431 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0682 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6439 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): 1.22E-010 Pa (9.17E-013 mm Hg) Log Koa (Koawin est ): 18.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E+004 Octanol/air (Koa) model: 4.03E+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 = 70.2717 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.827 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 : 6.08E+005 Log Koc: 5.784 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 = 1.104 (BCF = 12.71) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 3.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.953E+014 hours (1.647E+013 days) Half-Life from Model Lake : 4.312E+015 hours (1.797E+014 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 4.2e-005 3.65 1000 Water 16.8 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.22e+003 hr
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