Try beta.chemspider
2-(4-Bromophenyl)-2-oxoethyl 1-(4-sec-butylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CCC(C)c1ccc(cc1)N2CC(CC2=O)C(=O)OCC(=O)c3ccc(cc3)Br
InChI=1S/C23H24BrNO4/c1-3-15(2)16-6-10-20(11-7-16)25-13-18(12-22(25)27)23(28)29-14-21(26)17-4-8-19(24)9-5-17/h4-11,15,18H,3,12-14H2,1-2H3
IGAXZLKMGYDTBM-UHFFFAOYSA-N
CSID:16779973, http://www.chemspider.com/Chemical-Structure.16779973.html (accessed 11:06, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.47 (Adapted Stein & Brown method) Melting Pt (deg C): 234.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.97E-012 (Modified Grain method) Subcooled liquid VP: 1.79E-009 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): 0.2087 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.881E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -11.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8648 Biowin2 (Non-Linear Model) : 0.8477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0389 (months ) Biowin4 (Primary Survey Model) : 3.3766 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3110 Biowin6 (MITI Non-Linear Model): 0.0708 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1044 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): 2.39E-007 Pa (1.79E-009 mm Hg) Log Koa (Koawin est ): 15.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.6 Octanol/air (Koa) model: 989 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.4633 E-12 cm3/molecule-sec Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.850 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5456 Log Koc: 3.737 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.226E-001 L/mol-sec Kb Half-Life at pH 8: 11.102 days Kb Half-Life at pH 7: 111.015 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.887 (BCF = 77.1) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 1.71E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.33E+009 hours (3.054E+008 days) Half-Life from Model Lake : 7.997E+010 hours (3.332E+009 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.000582 9.7 1000 Water 7.79 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 6.85 1.3e+004 0 Persistence Time: 3.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight