Try beta.chemspider
N-[1-(4-Fluorobenzyl)-1H-pyrazol-3-yl]-2-phenylacetamide
c1ccc(cc1)CC(=O)Nc2ccn(n2)Cc3ccc(cc3)F
InChI=1S/C18H16FN3O/c19-16-8-6-15(7-9-16)13-22-11-10-17(21-22)20-18(23)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,20,21,23)
RDXBUDGDMXYKLD-UHFFFAOYSA-N
CSID:3619866, http://www.chemspider.com/Chemical-Structure.3619866.html (accessed 11:24, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.31 (Adapted Stein & Brown method) Melting Pt (deg C): 202.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-009 (Modified Grain method) Subcooled liquid VP: 9.12E-008 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): 15.55 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.141E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -10.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1832 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0016 (months ) Biowin4 (Primary Survey Model) : 3.5567 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0851 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6925 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): 1.22E-005 Pa (9.12E-008 mm Hg) Log Koa (Koawin est ): 13.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.247 Octanol/air (Koa) model: 18.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.6345 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.043E+004 Log Koc: 4.018 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 = 1.863 (BCF = 72.95) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 6.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.501E+009 hours (6.255E+007 days) Half-Life from Model Lake : 1.638E+010 hours (6.823E+008 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 4.7e-005 1.27 1000 Water 9.57 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.537 1.3e+004 0 Persistence Time: 2.79e+003 hr
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