- Double-bond stereo
N''-[(E)-(6-Oxo-2,4-cyclohexadien-1-ylidene)methyl]-N'''-[(E)-phenyl(2-pyridinyl)methylene]thiocarbonohydrazide
O=C1/C=C\C=C/C1=C\NNC(=S)N\N=C(\c2ncccc2)c3ccccc3
InChI=1S/C20H17N5OS/c26-18-12-5-4-10-16(18)14-22-24-20(27)25-23-19(15-8-2-1-3-9-15)17-11-6-7-13-21-17/h1-14,22H,(H2,24,25,27)/b16-14+,23-19+
OKRSJWSBSPONJA-WKTFSJQUSA-N
CSID:7852608, http://www.chemspider.com/Chemical-Structure.7852608.html (accessed 16:37, Mar 28, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.36 (Adapted Stein & Brown method) Melting Pt (deg C): 233.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-011 (Modified Grain method) Subcooled liquid VP: 2.03E-009 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): 2.688 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 485.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.132E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -15.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5492 Biowin2 (Non-Linear Model) : 0.0682 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1548 (months ) Biowin4 (Primary Survey Model) : 3.2700 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5887 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0770 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): 2.71E-007 Pa (2.03E-009 mm Hg) Log Koa (Koawin est ): 19.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 4.23E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.6139 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.548E+005 Log Koc: 5.190 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 = 2.192 (BCF = 155.7) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 8.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.389E+014 hours (5.786E+012 days) Half-Life from Model Lake : 1.515E+015 hours (6.312E+013 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 2.62e-008 1.04 1000 Water 8.8 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.46 1.3e+004 0 Persistence Time: 2.88e+003 hr
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