Try beta.chemspider
Ethyl 4-(3-{4-[4-(methylsulfonyl)phenyl]-1-piperazinyl}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
CCOC(=O)c1ccc(cc1)N2C(=O)C=C(C2=O)N3CCN(CC3)c4ccc(cc4)S(=O)(=O)C
InChI=1S/C24H25N3O6S/c1-3-33-24(30)17-4-6-19(7-5-17)27-22(28)16-21(23(27)29)26-14-12-25(13-15-26)18-8-10-20(11-9-18)34(2,31)32/h4-11,16H,3,12-15H2,1-2H3
HFMVGKOALAKRNW-UHFFFAOYSA-N
CSID:4464020, http://www.chemspider.com/Chemical-Structure.4464020.html (accessed 00:43, May 18, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.12 (Adapted Stein & Brown method) Melting Pt (deg C): 309.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-017 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 46.84 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1655.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.467E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -16.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2810 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7612 (months ) Biowin4 (Primary Survey Model) : 2.8031 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3513 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5919 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): 1.44E-011 Pa (1.08E-013 mm Hg) Log Koa (Koawin est ): 17.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+005 Octanol/air (Koa) model: 2.14E+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 = 153.1924 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.838 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 8041 Log Koc: 3.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec Kb Half-Life at pH 8: 60.434 days Kb Half-Life at pH 7: 1.655 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.463 (BCF = 2.903) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 9.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.416E+015 hours (5.901E+013 days) Half-Life from Model Lake : 1.545E+016 hours (6.438E+014 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.000164 1.66 1000 Water 34.4 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.5e+003 hr
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