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- Double-bond stereo
4-[(1E)-N-(4-Fluorophenyl)ethanehydrazonoyl]pyridine
Fc2ccc(N\N=C(\c1ccncc1)C)cc2
InChI=1S/C13H12FN3/c1-10(11-6-8-15-9-7-11)16-17-13-4-2-12(14)3-5-13/h2-9,17H,1H3/b16-10+
ASHZHQPKGGNJDL-MHWRWJLKSA-N
CSID:7884076, http://www.chemspider.com/Chemical-Structure.7884076.html (accessed 23:52, Apr 23, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.31 (Adapted Stein & Brown method) Melting Pt (deg C): 98.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-005 (Modified Grain method) Subcooled liquid VP: 0.000364 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): 40.64 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1875.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.188E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -7.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3262 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0714 (months ) Biowin4 (Primary Survey Model) : 3.5117 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0801 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6341 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): 0.0485 Pa (0.000364 mm Hg) Log Koa (Koawin est ): 10.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.18E-005 Octanol/air (Koa) model: 0.0169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00223 Mackay model : 0.00492 Octanol/air (Koa) model: 0.574 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3810 E-12 cm3/molecule-sec Half-Life = 0.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.345 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00357 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.719E+004 Log Koc: 4.235 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 = 1.895 (BCF = 78.58) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 8.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.063E+006 hours (4.429E+004 days) Half-Life from Model Lake : 1.16E+007 hours (4.832E+005 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.00403 16.7 1000 Water 9.52 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.59 1.3e+004 0 Persistence Time: 2.78e+003 hr
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