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3-(4-Fluorophenyl)-3-(4-isopropoxyphenyl)-1-(4-morpholinyl)-1-propanone
CC(C)Oc1ccc(cc1)C(CC(=O)N2CCOCC2)c3ccc(cc3)F
InChI=1S/C22H26FNO3/c1-16(2)27-20-9-5-18(6-10-20)21(17-3-7-19(23)8-4-17)15-22(25)24-11-13-26-14-12-24/h3-10,16,21H,11-15H2,1-2H3
OHFJKFVPTZBWFE-UHFFFAOYSA-N
CSID:4211055, http://www.chemspider.com/Chemical-Structure.4211055.html (accessed 22:30, May 9, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.00 (Adapted Stein & Brown method) Melting Pt (deg C): 182.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-009 (Modified Grain method) Subcooled liquid VP: 2.77E-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): 3.605 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.618 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.636E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -10.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1899 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7755 (months ) Biowin4 (Primary Survey Model) : 3.5296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0822 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4349 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): 3.69E-005 Pa (2.77E-007 mm Hg) Log Koa (Koawin est ): 14.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0812 Octanol/air (Koa) model: 67.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.746 Mackay model : 0.867 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.2341 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.220 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.819E+004 Log Koc: 4.582 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 = 2.099 (BCF = 125.7) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 3.89E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.901E+009 hours (1.209E+008 days) Half-Life from Model Lake : 3.165E+010 hours (1.319E+009 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 9.17e-006 2.44 1000 Water 8.97 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 2.86e+003 hr
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