Methyl 5-{[4-(benzyloxy)-3-ethoxybenzyl]amino}-2-(4-morpholinyl)benzoate
CCOc1cc(ccc1OCc2ccccc2)CNc3ccc(c(c3)C(=O)OC)N4CCOCC4
InChI=1S/C28H32N2O5/c1-3-34-27-17-22(9-12-26(27)35-20-21-7-5-4-6-8-21)19-29-23-10-11-25(24(18-23)28(31)32-2)30-13-15-33-16-14-30/h4-12,17-18,29H,3,13-16,19-20H2,1-2H3
VJLJYTQIYWZHBI-UHFFFAOYSA-N
CSID:3915290, http://www.chemspider.com/Chemical-Structure.3915290.html (accessed 20:54, Apr 19, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.63 (Adapted Stein & Brown method) Melting Pt (deg C): 249.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-013 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 0.01011 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01254 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.88E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.582E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -14.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3004 Biowin2 (Non-Linear Model) : 0.2803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7936 (months ) Biowin4 (Primary Survey Model) : 3.1421 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1044 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7054 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): 3.33E-008 Pa (2.5E-010 mm Hg) Log Koa (Koawin est ): 20.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 90 Octanol/air (Koa) model: 4.79E+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 = 223.7998 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 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 : 5.568E+004 Log Koc: 4.746 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.371E-003 L/mol-sec Kb Half-Life at pH 8: 2.344 years Kb Half-Life at pH 7: 23.436 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.808 (BCF = 6427) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 8.88E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.439E+013 hours (5.997E+011 days) Half-Life from Model Lake : 1.57E+014 hours (6.543E+012 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 1.46e-006 1.15 1000 Water 2.8 1.44e+003 1000 Soil 53 2.88e+003 1000 Sediment 44.2 1.3e+004 0 Persistence Time: 4.96e+003 hr
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