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- Double-bond stereo
N'-[(E)-2-Furylmethylene]-2-(4-pyridinyl)-4-quinolinecarbohydrazide
C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=NC=C3)C(=O)N/N=C/C4=CC=CO4
InChI=1S/C20H14N4O2/c25-20(24-22-13-15-4-3-11-26-15)17-12-19(14-7-9-21-10-8-14)23-18-6-2-1-5-16(17)18/h1-13H,(H,24,25)/b22-13+
SDAJNLUTSCDSLS-LPYMAVHISA-N
CSID:7839534, http://www.chemspider.com/Chemical-Structure.7839534.html (accessed 01:49, May 16, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.74 (Adapted Stein & Brown method) Melting Pt (deg C): 243.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-012 (Modified Grain method) Subcooled liquid VP: 5.39E-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): 24.1 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.299E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -15.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4300 Biowin2 (Non-Linear Model) : 0.0296 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2284 (months ) Biowin4 (Primary Survey Model) : 3.3351 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2510 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3651 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): 7.19E-008 Pa (5.39E-010 mm Hg) Log Koa (Koawin est ): 18.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.7 Octanol/air (Koa) model: 7.43E+005 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 = 112.1781 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.144 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.716E+006 Log Koc: 6.234 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 = 1.515 (BCF = 32.7) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 6.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.767E+014 hours (7.363E+012 days) Half-Life from Model Lake : 1.928E+015 hours (8.033E+013 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 8.56e-008 2.29 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.215 1.3e+004 0 Persistence Time: 2.62e+003 hr
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