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Ethyl 3-{[(4-chloro-3,5-dimethylphenoxy)acetyl]amino}-3-(4-methoxyphenyl)propanoate
CCOC(=O)CC(c1ccc(cc1)OC)NC(=O)COc2cc(c(c(c2)C)Cl)C
InChI=1S/C22H26ClNO5/c1-5-28-21(26)12-19(16-6-8-17(27-4)9-7-16)24-20(25)13-29-18-10-14(2)22(23)15(3)11-18/h6-11,19H,5,12-13H2,1-4H3,(H,24,25)
TVEGNWOOONLSGT-UHFFFAOYSA-N
CSID:3828232, http://www.chemspider.com/Chemical-Structure.3828232.html (accessed 23:21, Jul 5, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.89 (Adapted Stein & Brown method) Melting Pt (deg C): 233.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-011 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 0.1213 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.102E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -12.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1227 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8847 (months ) Biowin4 (Primary Survey Model) : 3.5281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6015 Biowin6 (MITI Non-Linear Model): 0.2863 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9704 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): 2.63E-007 Pa (1.97E-009 mm Hg) Log Koa (Koawin est ): 17.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.4 Octanol/air (Koa) model: 4.52E+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 = 91.3430 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.405 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 : 2.806E+004 Log Koc: 4.448 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 = 3.157 (BCF = 1437) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 1.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.822E+010 hours (3.676E+009 days) Half-Life from Model Lake : 9.624E+011 hours (4.01E+010 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 3.68e-005 2.81 1000 Water 6.12 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 19.1 1.3e+004 0 Persistence Time: 3.51e+003 hr
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