Try beta.chemspider
3-[(4-Benzyl-1-piperazinyl)methyl]-1-(4-fluorophenyl)-4-phenyl-1H-pyrazol-5-amine
c1ccc(cc1)CN2CCN(CC2)Cc3c(c(n(n3)c4ccc(cc4)F)N)c5ccccc5
InChI=1S/C27H28FN5/c28-23-11-13-24(14-12-23)33-27(29)26(22-9-5-2-6-10-22)25(30-33)20-32-17-15-31(16-18-32)19-21-7-3-1-4-8-21/h1-14H,15-20,29H2
VFVOIKNODUINII-UHFFFAOYSA-N
CSID:1806821, http://www.chemspider.com/Chemical-Structure.1806821.html (accessed 14:20, Jul 7, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.39 (Adapted Stein & Brown method) Melting Pt (deg C): 259.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-013 (Modified Grain method) Subcooled liquid VP: 6.78E-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): 15.64 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.798E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -18.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6607 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2159 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5495 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8289 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9858 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): 9.04E-009 Pa (6.78E-011 mm Hg) Log Koa (Koawin est ): 22.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 332 Octanol/air (Koa) model: 4E+009 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 = 238.0858 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.539 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 : 5.419E+006 Log Koc: 6.734 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 = 2.041 (BCF = 109.9) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 5.45E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.257E+017 hours (9.406E+015 days) Half-Life from Model Lake : 2.463E+018 hours (1.026E+017 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 2.26e-010 1.08 1000 Water 4.68 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.602 3.89e+004 0 Persistence Time: 7.66e+003 hr
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