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1-Oxo-1-phenyl-2-propanyl 5-[(3-chloro-4-methylphenyl)amino]-5-oxopentanoate
Cc1ccc(cc1Cl)NC(=O)CCCC(=O)OC(C)C(=O)c2ccccc2
InChI=1S/C21H22ClNO4/c1-14-11-12-17(13-18(14)22)23-19(24)9-6-10-20(25)27-15(2)21(26)16-7-4-3-5-8-16/h3-5,7-8,11-13,15H,6,9-10H2,1-2H3,(H,23,24)
HRJVDAFHBKDATR-UHFFFAOYSA-N
CSID:2176620, http://www.chemspider.com/Chemical-Structure.2176620.html (accessed 20:10, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.85 (Adapted Stein & Brown method) Melting Pt (deg C): 227.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-011 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 1.21 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.202E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -11.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9544 Biowin2 (Non-Linear Model) : 0.9849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1461 (months ) Biowin4 (Primary Survey Model) : 3.4713 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3577 Biowin6 (MITI Non-Linear Model): 0.0955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4386 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): 5.67E-007 Pa (4.25E-009 mm Hg) Log Koa (Koawin est ): 16.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29 Octanol/air (Koa) model: 2.66E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1773 E-12 cm3/molecule-sec Half-Life = 0.505 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2080 Log Koc: 3.318 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.755E+001 L/mol-sec Kb Half-Life at pH 8: 10.972 hours Kb Half-Life at pH 7: 4.572 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.596 (BCF = 39.46) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 2.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.351E+010 hours (1.813E+009 days) Half-Life from Model Lake : 4.747E+011 hours (1.978E+010 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 3.87e-005 12.1 1000 Water 8.4 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.99 1.3e+004 0 Persistence Time: 2.94e+003 hr
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