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2-(4-Ethylphenyl)-2-oxoethyl N-(4-butylbenzoyl)phenylalaninate
CCCCc1ccc(cc1)C(=O)NC(Cc2ccccc2)C(=O)OCC(=O)c3ccc(cc3)CC
InChI=1S/C30H33NO4/c1-3-5-9-23-14-18-26(19-15-23)29(33)31-27(20-24-10-7-6-8-11-24)30(34)35-21-28(32)25-16-12-22(4-2)13-17-25/h6-8,10-19,27H,3-5,9,20-21H2,1-2H3,(H,31,33)
QAUSDQBNGMHRCZ-UHFFFAOYSA-N
CSID:4343397, http://www.chemspider.com/Chemical-Structure.4343397.html (accessed 07:48, Jun 10, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.12 (Adapted Stein & Brown method) Melting Pt (deg C): 274.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-014 (Modified Grain method) Subcooled liquid VP: 1.06E-011 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): 0.001797 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.83E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.561E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -11.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3147 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3163 (weeks-months) Biowin4 (Primary Survey Model) : 3.6479 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0646 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9044 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): 1.41E-009 Pa (1.06E-011 mm Hg) Log Koa (Koawin est ): 18.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+003 Octanol/air (Koa) model: 4E+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 = 29.4602 E-12 cm3/molecule-sec Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.357 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 : 6.01E+005 Log Koc: 5.779 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 = 3.673 (BCF = 4710) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 8.83E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.44E+010 hours (6E+008 days) Half-Life from Model Lake : 1.571E+011 hours (6.545E+009 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.0317 8.71 1000 Water 2.02 900 1000 Soil 38.7 1.8e+003 1000 Sediment 59.2 8.1e+003 0 Persistence Time: 3.63e+003 hr
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