Try beta.chemspider
Methyl 5-[(3-bromo-5-ethoxy-4-methoxybenzyl)amino]-2-(4-morpholinyl)benzoate
CCOc1cc(cc(c1OC)Br)CNc2ccc(c(c2)C(=O)OC)N3CCOCC3
InChI=1S/C22H27BrN2O5/c1-4-30-20-12-15(11-18(23)21(20)27-2)14-24-16-5-6-19(17(13-16)22(26)28-3)25-7-9-29-10-8-25/h5-6,11-13,24H,4,7-10,14H2,1-3H3
ZZCMDLNRZUMZIF-UHFFFAOYSA-N
CSID:3915309, http://www.chemspider.com/Chemical-Structure.3915309.html (accessed 01:18, Jul 6, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.17 (Adapted Stein & Brown method) Melting Pt (deg C): 224.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-011 (Modified Grain method) Subcooled liquid VP: 5.94E-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): 0.04846 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.584E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -13.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0606 Biowin2 (Non-Linear Model) : 0.0114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6294 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9797 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0609 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4232 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): 7.92E-007 Pa (5.94E-009 mm Hg) Log Koa (Koawin est ): 18.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.79 Octanol/air (Koa) model: 1.5E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.9623 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2289 Log Koc: 3.360 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 = 3.178 (BCF = 1508) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 4.38E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.927E+012 hours (1.219E+011 days) Half-Life from Model Lake : 3.193E+013 hours (1.33E+012 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 1.39e-007 1.3 1000 Water 2.83 4.32e+003 1000 Soil 82.1 8.64e+003 1000 Sediment 15 3.89e+004 0 Persistence Time: 9.57e+003 hr
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