2-(4-Chlorophenyl)-1-(4-morpholinyl)ethanone
c1cc(ccc1CC(=O)N2CCOCC2)Cl
InChI=1S/C12H14ClNO2/c13-11-3-1-10(2-4-11)9-12(15)14-5-7-16-8-6-14/h1-4H,5-9H2
BLJZHAMNNBKKPZ-UHFFFAOYSA-N
CSID:956794, http://www.chemspider.com/Chemical-Structure.956794.html (accessed 13:22, Apr 20, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.74 (Adapted Stein & Brown method) Melting Pt (deg C): 113.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-005 (Modified Grain method) Subcooled liquid VP: 0.000114 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): 1467 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7139.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.289E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -9.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3685 Biowin2 (Non-Linear Model) : 0.0710 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3251 (weeks-months) Biowin4 (Primary Survey Model) : 3.4637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1894 Biowin6 (MITI Non-Linear Model): 0.0736 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3749 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): 0.0152 Pa (0.000114 mm Hg) Log Koa (Koawin est ): 10.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000197 Octanol/air (Koa) model: 0.0082 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00708 Mackay model : 0.0155 Octanol/air (Koa) model: 0.396 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.1930 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.206 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 264.6 Log Koc: 2.423 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 = 0.440 (BCF = 2.754) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 2.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.102E+007 hours (1.709E+006 days) Half-Life from Model Lake : 4.474E+008 hours (1.864E+007 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.000257 4.41 1000 Water 33.3 900 1000 Soil 66.6 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.18e+003 hr
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