Try beta.chemspider
[4-(2-Fluorophenyl)-1-piperazinyl][3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
c1ccc(c(c1)N2CCN(CC2)C(=O)c3cc(n[nH]3)c4ccc(cc4)F)F
InChI=1S/C20H18F2N4O/c21-15-7-5-14(6-8-15)17-13-18(24-23-17)20(27)26-11-9-25(10-12-26)19-4-2-1-3-16(19)22/h1-8,13H,9-12H2,(H,23,24)
BFNJGWRBMJCHJN-UHFFFAOYSA-N
CSID:20358502, http://www.chemspider.com/Chemical-Structure.20358502.html (accessed 04:01, May 22, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.24 (Adapted Stein & Brown method) Melting Pt (deg C): 229.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-011 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 7.024 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 103.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.435E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -13.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0429 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2622 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1544 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1456 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): 4.37E-007 Pa (3.28E-009 mm Hg) Log Koa (Koawin est ): 16.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86 Octanol/air (Koa) model: 2.41E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.4231 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.102 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.438E+004 Log Koc: 4.158 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 = 1.855 (BCF = 71.63) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 5.21E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.157E+012 hours (8.987E+010 days) Half-Life from Model Lake : 2.353E+013 hours (9.804E+011 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 4.02e-007 2.2 1000 Water 5.31 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.351 3.89e+004 0 Persistence Time: 7.27e+003 hr
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