Try beta.chemspider
Methyl 5-[(3,4-dimethoxybenzyl)amino]-2-(4-morpholinyl)benzoate
COc1ccc(cc1OC)CNc2ccc(c(c2)C(=O)OC)N3CCOCC3
InChI=1S/C21H26N2O5/c1-25-19-7-4-15(12-20(19)26-2)14-22-16-5-6-18(17(13-16)21(24)27-3)23-8-10-28-11-9-23/h4-7,12-13,22H,8-11,14H2,1-3H3
XVXOXMWJCOBPAN-UHFFFAOYSA-N
CSID:2269076, http://www.chemspider.com/Chemical-Structure.2269076.html (accessed 20:23, May 11, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.87 (Adapted Stein & Brown method) Melting Pt (deg C): 205.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.7E-010 (Modified Grain method) Subcooled liquid VP: 7E-008 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): 2.804 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.578E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -13.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2152 Biowin2 (Non-Linear Model) : 0.1881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9707 (months ) Biowin4 (Primary Survey Model) : 3.2673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1293 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5446 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): 9.33E-006 Pa (7E-008 mm Hg) Log Koa (Koawin est ): 17.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.321 Octanol/air (Koa) model: 3.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.7431 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 750.5 Log Koc: 2.875 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 = 2.115 (BCF = 130.3) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 8.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.388E+012 hours (5.785E+010 days) Half-Life from Model Lake : 1.515E+013 hours (6.311E+011 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 7.17e-008 1.23 1000 Water 8.94 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.15 1.3e+004 0 Persistence Time: 2.86e+003 hr
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