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N-[4-(Diethylamino)phenyl]-2-(3-methylphenoxy)acetamide
CCN(CC)c1ccc(cc1)NC(=O)COc2cccc(c2)C
InChI=1S/C19H24N2O2/c1-4-21(5-2)17-11-9-16(10-12-17)20-19(22)14-23-18-8-6-7-15(3)13-18/h6-13H,4-5,14H2,1-3H3,(H,20,22)
BTIFRCIJQVXAER-UHFFFAOYSA-N
CSID:639793, http://www.chemspider.com/Chemical-Structure.639793.html (accessed 06:15, Jun 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.44 (Adapted Stein & Brown method) Melting Pt (deg C): 199.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-009 (Modified Grain method) Subcooled liquid VP: 1.44E-007 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): 1.39 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.181E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -9.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7903 Biowin2 (Non-Linear Model) : 0.8660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0668 (months ) Biowin4 (Primary Survey Model) : 3.3230 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2760 Biowin6 (MITI Non-Linear Model): 0.0739 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8450 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): 1.92E-005 Pa (1.44E-007 mm Hg) Log Koa (Koawin est ): 14.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.156 Octanol/air (Koa) model: 35.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.926 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.9199 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.136E+004 Log Koc: 4.055 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 = 2.792 (BCF = 620) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 5.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.769E+008 hours (7.371E+006 days) Half-Life from Model Lake : 1.93E+009 hours (8.041E+007 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.000233 1.66 1000 Water 7.61 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 8.24 1.3e+004 0 Persistence Time: 3.1e+003 hr
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