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- Double-bond stereo
N'-{(E)-[4-(Diethylamino)phenyl]methylene}-2-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
CCN(CC)c1ccc(cc1)/C=N/NC(=O)CSc2nnc(n2c3ccccc3)c4ccc(cc4)C
InChI=1S/C28H30N6OS/c1-4-33(5-2)24-17-13-22(14-18-24)19-29-30-26(35)20-36-28-32-31-27(23-15-11-21(3)12-16-23)34(28)25-9-7-6-8-10-25/h6-19H,4-5,20H2,1-3H3,(H,30,35)/b29-19+
KHABQXHNCAXAOY-VUTHCHCSSA-N
CSID:5274935, http://www.chemspider.com/Chemical-Structure.5274935.html (accessed 14:44, Apr 24, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.04 (Adapted Stein & Brown method) Melting Pt (deg C): 311.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-017 (Modified Grain method) Subcooled liquid VP: 7.94E-014 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): 0.01062 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.972E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -18.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4877 Biowin2 (Non-Linear Model) : 0.0195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7896 (months ) Biowin4 (Primary Survey Model) : 2.7767 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5686 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6810 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): 1.06E-011 Pa (7.94E-014 mm Hg) Log Koa (Koawin est ): 23.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83E+005 Octanol/air (Koa) model: 2.18E+011 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 = 214.7465 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 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 : 1.369E+008 Log Koc: 8.136 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 = 3.662 (BCF = 4587) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 1.26E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.038E+017 hours (4.323E+015 days) Half-Life from Model Lake : 1.132E+018 hours (4.716E+016 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 1.02e-006 1.2 1000 Water 3.43 1.44e+003 1000 Soil 57.1 2.88e+003 1000 Sediment 39.4 1.3e+004 0 Persistence Time: 4.6e+003 hr
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