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2-(4-Methylphenyl)-2-oxoethyl 2-[(3,4-dimethylphenyl)amino]-4-oxo-4-phenylbutanoate
Cc1ccc(cc1)C(=O)COC(=O)C(CC(=O)c2ccccc2)Nc3ccc(c(c3)C)C
InChI=1S/C27H27NO4/c1-18-9-12-22(13-10-18)26(30)17-32-27(31)24(16-25(29)21-7-5-4-6-8-21)28-23-14-11-19(2)20(3)15-23/h4-15,24,28H,16-17H2,1-3H3
NUPJWEZNROVKQJ-UHFFFAOYSA-N
CSID:2854746, http://www.chemspider.com/Chemical-Structure.2854746.html (accessed 18:35, Apr 25, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.43 (Adapted Stein & Brown method) Melting Pt (deg C): 233.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-011 (Modified Grain method) Subcooled liquid VP: 1.91E-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): 0.1296 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.666E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -11.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7893 Biowin2 (Non-Linear Model) : 0.8464 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0077 (months ) Biowin4 (Primary Survey Model) : 3.1035 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1270 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2098 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): 2.55E-007 Pa (1.91E-009 mm Hg) Log Koa (Koawin est ): 16.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.8 Octanol/air (Koa) model: 1.1E+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 = 167.1358 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.768 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 : 1.172E+004 Log Koc: 4.069 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 = 2.237 (BCF = 172.7) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 4.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.727E+010 hours (1.136E+009 days) Half-Life from Model Lake : 2.975E+011 hours (1.239E+010 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.000129 1.54 1000 Water 6.5 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.39e+003 hr
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