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N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide
COc1ccc(cc1)CC(=O)NCCc2ccc(c(c2)OC)OC
InChI=1S/C19H23NO4/c1-22-16-7-4-14(5-8-16)13-19(21)20-11-10-15-6-9-17(23-2)18(12-15)24-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21)
VXBDJWHXZMSPEZ-UHFFFAOYSA-N
CSID:3526515, http://www.chemspider.com/Chemical-Structure.3526515.html (accessed 04:26, Jul 8, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.26 (Adapted Stein & Brown method) Melting Pt (deg C): 205.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-010 (Modified Grain method) Subcooled liquid VP: 6.85E-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): 25.59 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -11.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3059 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0930 (months ) Biowin4 (Primary Survey Model) : 3.6722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4413 Biowin6 (MITI Non-Linear Model): 0.2592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3221 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): 9.13E-006 Pa (6.85E-008 mm Hg) Log Koa (Koawin est ): 14.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.328 Octanol/air (Koa) model: 119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.9681 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.476 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.975E+004 Log Koc: 4.599 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 = 1.561 (BCF = 36.39) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 4.4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.415E+010 hours (1.006E+009 days) Half-Life from Model Lake : 2.635E+011 hours (1.098E+010 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 4.2e-006 2.95 1000 Water 11 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.24 1.3e+004 0 Persistence Time: 2.65e+003 hr
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