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2-[Bis(4-fluorophenyl)methoxy]-1-[4-(3-phenylpropyl)-1-piperazinyl]ethanone
c1ccc(cc1)CCCN2CCN(CC2)C(=O)COC(c3ccc(cc3)F)c4ccc(cc4)F
InChI=1S/C28H30F2N2O2/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)34-21-27(33)32-19-17-31(18-20-32)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-15,28H,4,7,16-21H2
MBJPDUCRDYFBEN-UHFFFAOYSA-N
CSID:356054, http://www.chemspider.com/Chemical-Structure.356054.html (accessed 23:35, Apr 29, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.31 (Adapted Stein & Brown method) Melting Pt (deg C): 234.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-012 (Modified Grain method) Subcooled liquid VP: 1.71E-009 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): 0.03923 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2493 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.462E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -13.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2533 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9882 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3234 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5771 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): 2.28E-007 Pa (1.71E-009 mm Hg) Log Koa (Koawin est ): 18.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 6.52E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.8647 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.845 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.533E+006 Log Koc: 6.743 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 = 3.346 (BCF = 2218) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.695E+011 hours (3.206E+010 days) Half-Life from Model Lake : 8.394E+012 hours (3.498E+011 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 1.78e-006 1.69 1000 Water 2.45 4.32e+003 1000 Soil 77.2 8.64e+003 1000 Sediment 20.4 3.89e+004 0 Persistence Time: 1.02e+004 hr
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