- Double-bond stereo
N''-[(E)-(2-Hydroxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-N'''-[(E)-phenyl(2-pyridinyl)methylene]thiocarbonohydrazide
O=C\1\C=C/C(/C(/O)=C/1)=C\NNC(=S)N\N=C(\c2ncccc2)c3ccccc3
InChI=1S/C20H17N5O2S/c26-16-10-9-15(18(27)12-16)13-22-24-20(28)25-23-19(14-6-2-1-3-7-14)17-8-4-5-11-21-17/h1-13,22,27H,(H2,24,25,28)/b15-13+,23-19+
GCAWXZQCCKPHDQ-GCEDBABMSA-N
CSID:7852666, http://www.chemspider.com/Chemical-Structure.7852666.html (accessed 06:19, Mar 19, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.35 (Adapted Stein & Brown method) Melting Pt (deg C): 257.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01E-016 (Modified Grain method) Subcooled liquid VP: 2.06E-013 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): 12.23 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 506.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.531E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -19.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7003 Biowin2 (Non-Linear Model) : 0.1513 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2794 (weeks-months) Biowin4 (Primary Survey Model) : 3.3763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4813 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2832 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): 2.75E-011 Pa (2.06E-013 mm Hg) Log Koa (Koawin est ): 21.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+005 Octanol/air (Koa) model: 1.88E+009 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 = 243.2874 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 7583 Log Koc: 3.880 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 = 1.511 (BCF = 32.4) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 2.37E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.888E+017 hours (2.037E+016 days) Half-Life from Model Lake : 5.332E+018 hours (2.222E+017 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 1.4e-007 1.02 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.23 8.1e+003 0 Persistence Time: 1.75e+003 hr
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