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- Double-bond stereo
2-(3-{(E)-[(3-Fluorobenzoyl)hydrazono]methyl}-4-phenyl-1H-pyrazol-1-yl)acetamide
c1ccc(cc1)c2cn(nc2/C=N/NC(=O)c3cccc(c3)F)CC(=O)N
InChI=1S/C19H16FN5O2/c20-15-8-4-7-14(9-15)19(27)23-22-10-17-16(13-5-2-1-3-6-13)11-25(24-17)12-18(21)26/h1-11H,12H2,(H2,21,26)(H,23,27)/b22-10+
RONWOBYMQXULTE-LSHDLFTRSA-N
CSID:4521907, http://www.chemspider.com/Chemical-Structure.4521907.html (accessed 07:22, Jul 8, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.64 (Adapted Stein & Brown method) Melting Pt (deg C): 269.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-014 (Modified Grain method) Subcooled liquid VP: 2E-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): 101.1 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 886.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.959E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -14.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1019 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9526 (months ) Biowin4 (Primary Survey Model) : 3.5444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1090 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4088 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): 2.67E-009 Pa (2E-011 mm Hg) Log Koa (Koawin est ): 16.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+003 Octanol/air (Koa) model: 3.79E+003 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 = 89.8170 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.429 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 : 3.739E+004 Log Koc: 4.573 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 = 0.828 (BCF = 6.724) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 1.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.411E+012 hours (3.088E+011 days) Half-Life from Model Lake : 8.085E+013 hours (3.369E+012 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 9.17e-005 2.86 1000 Water 23.6 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.87e+003 hr
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