2-(2-sec-Butylphenoxy)-N-[4-(4-morpholinylcarbonyl)phenyl]acetamide
CCC(C)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)N3CCOCC3
InChI=1S/C23H28N2O4/c1-3-17(2)20-6-4-5-7-21(20)29-16-22(26)24-19-10-8-18(9-11-19)23(27)25-12-14-28-15-13-25/h4-11,17H,3,12-16H2,1-2H3,(H,24,26)
NFQASJGRJQCQEX-UHFFFAOYSA-N
CSID:20703705, http://www.chemspider.com/Chemical-Structure.20703705.html (accessed 05:01, Apr 18, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.50 (Adapted Stein & Brown method) Melting Pt (deg C): 248.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-012 (Modified Grain method) Subcooled liquid VP: 2.84E-010 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): 6.914 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.788 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.923E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -12.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8183 Biowin2 (Non-Linear Model) : 0.8963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0729 (months ) Biowin4 (Primary Survey Model) : 3.6854 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2171 Biowin6 (MITI Non-Linear Model): 0.0539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8109 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): 3.79E-008 Pa (2.84E-010 mm Hg) Log Koa (Koawin est ): 15.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 79.2 Octanol/air (Koa) model: 753 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.1602 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.269 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1465 Log Koc: 3.166 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 = 1.706 (BCF = 50.77) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.11E+011 hours (4.626E+009 days) Half-Life from Model Lake : 1.211E+012 hours (5.047E+010 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.000274 2.54 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.72e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight