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2-(4-Ethoxy-3,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine
O(c1c(OC)cc(cc1OC)CCNCc2ccccc2OC)CC
InChI=1S/C20H27NO4/c1-5-25-20-18(23-3)12-15(13-19(20)24-4)10-11-21-14-16-8-6-7-9-17(16)22-2/h6-9,12-13,21H,5,10-11,14H2,1-4H3
VIFKVOUQWKUXLL-UHFFFAOYSA-N
CSID:8580731, http://www.chemspider.com/Chemical-Structure.8580731.html (accessed 18:44, May 21, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.37 (Adapted Stein & Brown method) Melting Pt (deg C): 168.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-006 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): 57.26 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0644 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.294E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -10.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3192 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1529 (months ) Biowin4 (Primary Survey Model) : 3.6326 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5370 Biowin6 (MITI Non-Linear Model): 0.2626 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7574 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 13.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 9.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.1812 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.357 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.893E+005 Log Koc: 5.590 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.068 (BCF = 116.9) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 2.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.65E+008 hours (1.938E+007 days) Half-Life from Model Lake : 5.073E+009 hours (2.114E+008 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 2.04e-005 0.879 1000 Water 9.05 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.978 1.3e+004 0 Persistence Time: 2.85e+003 hr
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