Try beta.chemspider
2-(4-Fluorophenoxy)-1-(4-methyl-1-piperazinyl)-1-propanone
CC(C(=O)N1CCN(CC1)C)Oc2ccc(cc2)F
InChI=1S/C14H19FN2O2/c1-11(19-13-5-3-12(15)4-6-13)14(18)17-9-7-16(2)8-10-17/h3-6,11H,7-10H2,1-2H3
RGNLQNKRYWIXKL-UHFFFAOYSA-N
CSID:2207803, http://www.chemspider.com/Chemical-Structure.2207803.html (accessed 05:22, Jun 1, 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.46 (Adapted Stein & Brown method) Melting Pt (deg C): 127.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.88E-006 (Modified Grain method) Subcooled liquid VP: 8.31E-005 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): 2907 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.499E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -10.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0524 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8366 (months ) Biowin4 (Primary Survey Model) : 3.4715 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2362 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8154 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): 0.0111 Pa (8.31E-005 mm Hg) Log Koa (Koawin est ): 11.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000271 Octanol/air (Koa) model: 0.0736 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00969 Mackay model : 0.0212 Octanol/air (Koa) model: 0.855 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.7175 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.989 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2316 Log Koc: 3.365 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 = 0.500 (BCF = 3.162) log Kow used: 0.96 (estimated) Volatilization from Water: Henry LC: 7.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.286E+009 hours (5.358E+007 days) Half-Life from Model Lake : 1.403E+010 hours (5.845E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 8.02e-006 1.98 1000 Water 43.7 1.44e+003 1000 Soil 56.2 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.28e+003 hr
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