Try beta.chemspider
[1-(4-Fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl][4-(4-methoxyphenyl)-1-piperazinyl]methanone
COc1ccc(cc1)N2CCN(CC2)C(=O)c3cnn(c3n4cccc4)c5ccc(cc5)F
InChI=1S/C25H24FN5O2/c1-33-22-10-8-20(9-11-22)28-14-16-30(17-15-28)25(32)23-18-27-31(21-6-4-19(26)5-7-21)24(23)29-12-2-3-13-29/h2-13,18H,14-17H2,1H3
AFBNIPWEGWXCDW-UHFFFAOYSA-N
CSID:13150645, http://www.chemspider.com/Chemical-Structure.13150645.html (accessed 19:41, May 4, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.62 (Adapted Stein & Brown method) Melting Pt (deg C): 257.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-013 (Modified Grain method) Subcooled liquid VP: 9.59E-011 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): 2.909 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.65E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.622E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -21.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1377 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4406 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2130 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1727 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4288 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): 1.28E-008 Pa (9.59E-011 mm Hg) Log Koa (Koawin est ): 24.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 235 Octanol/air (Koa) model: 1.27E+012 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 = 246.6180 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.321E+005 Log Koc: 5.121 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 = 1.769 (BCF = 58.69) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 7.65E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.615E+020 hours (6.731E+018 days) Half-Life from Model Lake : 1.762E+021 hours (7.343E+019 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 2.41e-013 1.04 1000 Water 5.73 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.28 3.89e+004 0 Persistence Time: 7.04e+003 hr
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