1-(4-Fluorophenyl)-N-[3-(1-pyrrolidinyl)propyl]-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
c1ccn(c1)c2c(cnn2c3ccc(cc3)F)C(=O)NCCCN4CCCC4
InChI=1S/C21H24FN5O/c22-17-6-8-18(9-7-17)27-21(26-14-3-4-15-26)19(16-24-27)20(28)23-10-5-13-25-11-1-2-12-25/h3-4,6-9,14-16H,1-2,5,10-13H2,(H,23,28)
ICTFLGHVQKITMX-UHFFFAOYSA-N
CSID:20368587, http://www.chemspider.com/Chemical-Structure.20368587.html (accessed 02:34, Apr 18, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.14 (Adapted Stein & Brown method) Melting Pt (deg C): 242.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-012 (Modified Grain method) Subcooled liquid VP: 6.68E-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): 12.25 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 551.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.221E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -20.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2392 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6403 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2283 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0624 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0676 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): 8.91E-008 Pa (6.68E-010 mm Hg) Log Koa (Koawin est ): 23.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.7 Octanol/air (Koa) model: 8.91E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.3767 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.807E+005 Log Koc: 5.257 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 = 1.565 (BCF = 36.75) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 5.87E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.948E+019 hours (8.117E+017 days) Half-Life from Model Lake : 2.125E+020 hours (8.855E+018 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 2.73e-013 1.13 1000 Water 7.26 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 0.176 3.89e+004 0 Persistence Time: 6.31e+003 hr
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