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- Double-bond stereo
N'-[(E)-(5-Ethyl-2-thienyl)methylene]-2-(4-pyridinyl)-4-quinolinecarbohydrazide
CCC1=CC=C(S1)/C=N/NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=NC=C4
InChI=1S/C22H18N4OS/c1-2-16-7-8-17(28-16)14-24-26-22(27)19-13-21(15-9-11-23-12-10-15)25-20-6-4-3-5-18(19)20/h3-14H,2H2,1H3,(H,26,27)/b24-14+
MXBSWFOXRLQHJQ-ZVHZXABRSA-N
CSID:7839609, http://www.chemspider.com/Chemical-Structure.7839609.html (accessed 22:47, May 3, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.82 (Adapted Stein & Brown method) Melting Pt (deg C): 266.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-014 (Modified Grain method) Subcooled liquid VP: 2.84E-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): 0.695 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.639E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -15.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4637 Biowin2 (Non-Linear Model) : 0.0282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0561 (months ) Biowin4 (Primary Survey Model) : 3.2029 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4458 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2591 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): 3.79E-009 Pa (2.84E-011 mm Hg) Log Koa (Koawin est ): 20.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 792 Octanol/air (Koa) model: 2.81E+007 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 = 45.6911 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.809 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 : 5.37E+006 Log Koc: 6.730 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 = 2.661 (BCF = 458.1) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 4.89E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.354E+014 hours (9.807E+012 days) Half-Life from Model Lake : 2.568E+015 hours (1.07E+014 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 1.27e-006 5.62 1000 Water 7.95 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.66 1.3e+004 0 Persistence Time: 3.03e+003 hr
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