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2-Oxo-2-(2-thienyl)ethyl 2-[(4-ethoxyphenyl)amino]-4-oxo-4-phenylbutanoate
CCOc1ccc(cc1)NC(CC(=O)c2ccccc2)C(=O)OCC(=O)c3cccs3
InChI=1S/C24H23NO5S/c1-2-29-19-12-10-18(11-13-19)25-20(15-21(26)17-7-4-3-5-8-17)24(28)30-16-22(27)23-9-6-14-31-23/h3-14,20,25H,2,15-16H2,1H3
SCXXOMIXPOVDLZ-UHFFFAOYSA-N
CSID:2205379, http://www.chemspider.com/Chemical-Structure.2205379.html (accessed 11:22, Apr 26, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.61 (Adapted Stein & Brown method) Melting Pt (deg C): 236.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-012 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 1.348 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.938E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -13.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7533 Biowin2 (Non-Linear Model) : 0.8919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1565 (months ) Biowin4 (Primary Survey Model) : 3.3747 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2239 Biowin6 (MITI Non-Linear Model): 0.0375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9701 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): 1.76E-007 Pa (1.32E-009 mm Hg) Log Koa (Koawin est ): 16.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17 Octanol/air (Koa) model: 1.95E+004 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 = 77.3330 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.660 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 : 1923 Log Koc: 3.284 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 = 1.275 (BCF = 18.84) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.685E+011 hours (3.619E+010 days) Half-Life from Model Lake : 9.475E+012 hours (3.948E+011 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 7.09e-006 3.32 1000 Water 8.94 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.15 1.3e+004 0 Persistence Time: 2.86e+003 hr
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