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2-(4-Chlorophenoxy)-1-(4-isonicotinoyl-1-piperazinyl)ethanone
c1cc(ccc1OCC(=O)N2CCN(CC2)C(=O)c3ccncc3)Cl
InChI=1S/C18H18ClN3O3/c19-15-1-3-16(4-2-15)25-13-17(23)21-9-11-22(12-10-21)18(24)14-5-7-20-8-6-14/h1-8H,9-13H2
LVWNUCPJUPGFGR-UHFFFAOYSA-N
CSID:974417, http://www.chemspider.com/Chemical-Structure.974417.html (accessed 01:44, Apr 27, 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) = 0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.91 (Adapted Stein & Brown method) Melting Pt (deg C): 215.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-010 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 2074 log Kow used: 0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14631 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.155E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (KowWin est) Log Kaw used: -14.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7915 Biowin2 (Non-Linear Model) : 0.8672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8167 (months ) Biowin4 (Primary Survey Model) : 3.6325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2569 Biowin6 (MITI Non-Linear Model): 0.0427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1004 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): 2.59E-006 Pa (1.94E-008 mm Hg) Log Koa (Koawin est ): 14.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16 Octanol/air (Koa) model: 86.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.7295 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.149 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8367 Log Koc: 3.923 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: 0.49 (estimated) Volatilization from Water: Henry LC: 2.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.166E+012 hours (2.152E+011 days) Half-Life from Model Lake : 5.635E+013 hours (2.348E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.6e-007 4.3 1000 Water 47.3 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 0.0948 1.3e+004 0 Persistence Time: 1.21e+003 hr
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