Try beta.chemspider
Ethyl 3-{[(2,4-dichlorophenoxy)acetyl]amino}-3-(4-methoxyphenyl)propanoate
CCOC(=O)CC(c1ccc(cc1)OC)NC(=O)COc2ccc(cc2Cl)Cl
InChI=1S/C20H21Cl2NO5/c1-3-27-20(25)11-17(13-4-7-15(26-2)8-5-13)23-19(24)12-28-18-9-6-14(21)10-16(18)22/h4-10,17H,3,11-12H2,1-2H3,(H,23,24)
NDGLMVDFUKHXRF-UHFFFAOYSA-N
CSID:3116230, http://www.chemspider.com/Chemical-Structure.3116230.html (accessed 08:03, Jul 9, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.39 (Adapted Stein & Brown method) Melting Pt (deg C): 231.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-011 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 0.2681 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.243E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -12.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8279 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8137 (months ) Biowin4 (Primary Survey Model) : 3.4906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5139 Biowin6 (MITI Non-Linear Model): 0.1405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7246 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): 3.43E-007 Pa (2.57E-009 mm Hg) Log Koa (Koawin est ): 17.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75 Octanol/air (Koa) model: 2.63E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.1144 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.561 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 : 1.697E+004 Log Koc: 4.230 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec Kb Half-Life at pH 8: 1.303 years Kb Half-Life at pH 7: 13.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.811 (BCF = 647) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 8.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.46E+011 hours (6.083E+009 days) Half-Life from Model Lake : 1.593E+012 hours (6.636E+010 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 1.91e-005 5.12 1000 Water 7.54 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 8.55 1.3e+004 0 Persistence Time: 3.13e+003 hr
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