2-(2-Methoxy-4-{[(2-phenylethyl)amino]methyl}phenoxy)-N-(2-methyl-2-propanyl)acetamide
CC(C)(C)NC(=O)COc1ccc(cc1OC)CNCCc2ccccc2
InChI=1S/C22H30N2O3/c1-22(2,3)24-21(25)16-27-19-11-10-18(14-20(19)26-4)15-23-13-12-17-8-6-5-7-9-17/h5-11,14,23H,12-13,15-16H2,1-4H3,(H,24,25)
IPHMCOQJRMKMMF-UHFFFAOYSA-N
CSID:3572684, http://www.chemspider.com/Chemical-Structure.3572684.html (accessed 06:12, Apr 19, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.12 (Adapted Stein & Brown method) Melting Pt (deg C): 220.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-011 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 4.987 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.016E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -12.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1978 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9695 (months ) Biowin4 (Primary Survey Model) : 3.4991 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2827 Biowin6 (MITI Non-Linear Model): 0.0534 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4734 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 16.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 6.52E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.6897 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.881 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.925E+004 Log Koc: 4.997 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 = 1.978 (BCF = 94.97) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 2.78E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.054E+011 hours (1.689E+010 days) Half-Life from Model Lake : 4.422E+012 hours (1.843E+011 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 1.73e-006 1.76 1000 Water 9.24 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.756 1.3e+004 0 Persistence Time: 2.83e+003 hr
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