Try beta.chemspider
2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl 4-[(2,4-dimethylphenyl)amino]-4-oxobutanoate
Cc1ccc(c(c1)C)NC(=O)CCC(=O)OC(c2ccccc2)C(=O)c3ccc(c(c3)C)C
InChI=1S/C28H29NO4/c1-18-10-13-24(21(4)16-18)29-25(30)14-15-26(31)33-28(22-8-6-5-7-9-22)27(32)23-12-11-19(2)20(3)17-23/h5-13,16-17,28H,14-15H2,1-4H3,(H,29,30)
AXBKTRFIFVUMEB-UHFFFAOYSA-N
CSID:2207312, http://www.chemspider.com/Chemical-Structure.2207312.html (accessed 09:41, Apr 24, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.90 (Adapted Stein & Brown method) Melting Pt (deg C): 263.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-013 (Modified Grain method) Subcooled liquid VP: 4.32E-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): 0.05563 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013891 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.102E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -13.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2743 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0051 (months ) Biowin4 (Primary Survey Model) : 3.3507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3260 Biowin6 (MITI Non-Linear Model): 0.0800 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1854 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): 5.76E-009 Pa (4.32E-011 mm Hg) Log Koa (Koawin est ): 18.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 521 Octanol/air (Koa) model: 4.63E+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 = 33.8357 E-12 cm3/molecule-sec Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.793 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 : 7.044E+004 Log Koc: 4.848 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.277E-002 L/mol-sec Kb Half-Life at pH 8: 352.275 days Kb Half-Life at pH 7: 9.645 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.489 (BCF = 308.4) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 2.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.605E+011 hours (2.335E+010 days) Half-Life from Model Lake : 6.114E+012 hours (2.548E+011 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.000294 7.59 1000 Water 5.21 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 26 1.3e+004 0 Persistence Time: 3.82e+003 hr
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