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1-(4-Cyclohexyl-1-piperazinyl)-2-{[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methoxy}ethanone
c1cc(ccc1c2cc(no2)COCC(=O)N3CCN(CC3)C4CCCCC4)F
InChI=1S/C22H28FN3O3/c23-18-8-6-17(7-9-18)21-14-19(24-29-21)15-28-16-22(27)26-12-10-25(11-13-26)20-4-2-1-3-5-20/h6-9,14,20H,1-5,10-13,15-16H2
LYGYMCAUMGAGEH-UHFFFAOYSA-N
CSID:20357970, http://www.chemspider.com/Chemical-Structure.20357970.html (accessed 04:29, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.16 (Adapted Stein & Brown method) Melting Pt (deg C): 218.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-010 (Modified Grain method) Subcooled liquid VP: 1.35E-008 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): 8.464 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2694.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.302E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -14.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5961 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5873 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1896 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1968 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5631 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): 1.8E-006 Pa (1.35E-008 mm Hg) Log Koa (Koawin est ): 17.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67 Octanol/air (Koa) model: 3.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.8075 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.92E+004 Log Koc: 4.772 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 = 1.599 (BCF = 39.68) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 1.8E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.517E+012 hours (2.716E+011 days) Half-Life from Model Lake : 7.11E+013 hours (2.962E+012 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 3.62e-008 1.37 1000 Water 6.91 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 0.19 3.89e+004 0 Persistence Time: 6.46e+003 hr
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