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Ethyl 4-[({4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetyl)amino]benzoate
CCOC(=O)c1ccc(cc1)NC(=O)COc2ccc(cc2OC)CNC3CCCCC3
InChI=1S/C25H32N2O5/c1-3-31-25(29)19-10-12-21(13-11-19)27-24(28)17-32-22-14-9-18(15-23(22)30-2)16-26-20-7-5-4-6-8-20/h9-15,20,26H,3-8,16-17H2,1-2H3,(H,27,28)
GOKKDJRZUCAPLS-UHFFFAOYSA-N
CSID:2233151, http://www.chemspider.com/Chemical-Structure.2233151.html (accessed 17:52, May 16, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.86 (Adapted Stein & Brown method) Melting Pt (deg C): 256.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-013 (Modified Grain method) Subcooled liquid VP: 1E-010 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): 0.1062 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6837 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.610E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -14.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3398 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2198 (months ) Biowin4 (Primary Survey Model) : 3.8440 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5082 Biowin6 (MITI Non-Linear Model): 0.1380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3697 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): 1.33E-008 Pa (1E-010 mm Hg) Log Koa (Koawin est ): 19.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 225 Octanol/air (Koa) model: 1.18E+007 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 = 163.0464 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 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 : 6028 Log Koc: 3.780 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.093 (BCF = 1239) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 4.33E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.838E+013 hours (1.183E+012 days) Half-Life from Model Lake : 3.096E+014 hours (1.29E+013 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 2.68e-006 1.57 1000 Water 6.42 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 16.8 1.3e+004 0 Persistence Time: 3.42e+003 hr
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