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[2-(3-Pyridinyl)-4-quinolinyl]{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methanone
c1ccc2c(c1)c(cc(n2)c3cccnc3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F
InChI=1S/C26H21F3N4O/c27-26(28,29)19-6-3-7-20(15-19)32-11-13-33(14-12-32)25(34)22-16-24(18-5-4-10-30-17-18)31-23-9-2-1-8-21(22)23/h1-10,15-17H,11-14H2
GSEDMYQFPQWBKL-UHFFFAOYSA-N
CSID:11098609, http://www.chemspider.com/Chemical-Structure.11098609.html (accessed 06:54, Jun 17, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.84 (Adapted Stein & Brown method) Melting Pt (deg C): 254.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-013 (Modified Grain method) Subcooled liquid VP: 1.44E-010 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): 0.3668 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.615E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -16.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1427 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1410 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8048 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4176 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8862 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): 1.92E-008 Pa (1.44E-010 mm Hg) Log Koa (Koawin est ): 20.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 156 Octanol/air (Koa) model: 9.98E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6195 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.083 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.389E+006 Log Koc: 6.869 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 = 2.483 (BCF = 303.8) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 8.11E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.553E+015 hours (6.469E+013 days) Half-Life from Model Lake : 1.694E+016 hours (7.057E+014 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 1.43e-008 4.17 1000 Water 3.93 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.37 3.89e+004 0 Persistence Time: 8.22e+003 hr
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