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- Double-bond stereo
(E)-N-(3-{(2E)-2-[4-(4-Morpholinyl)benzylidene]hydrazino}-4H-1,2,4-triazol-4-yl)-1-[4-(4-morpholinyl)phenyl]methanimine
O5CCN(c1ccc(cc1)/C=N/Nc4nncn4\N=C\c3ccc(N2CCOCC2)cc3)CC5
InChI=1S/C24H28N8O2/c1-5-22(30-9-13-33-14-10-30)6-2-20(1)17-25-28-24-29-26-19-32(24)27-18-21-3-7-23(8-4-21)31-11-15-34-16-12-31/h1-8,17-19H,9-16H2,(H,28,29)/b25-17+,27-18+
WBRGKJLIIPBGPM-YKUOVLBYSA-N
CSID:7860207, http://www.chemspider.com/Chemical-Structure.7860207.html (accessed 04:57, May 6, 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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.34 (Adapted Stein & Brown method) Melting Pt (deg C): 259.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-013 (Modified Grain method) Subcooled liquid VP: 6.81E-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): 112.5 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 233.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.71E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.911E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -17.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5769 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6545 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5878 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6124 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5809 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): 9.08E-009 Pa (6.81E-011 mm Hg) Log Koa (Koawin est ): 18.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 330 Octanol/air (Koa) model: 1.07E+006 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 = 353.5180 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.784 Min 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 : 6.019E+005 Log Koc: 5.780 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 = 0.252 (BCF = 1.785) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 9.71E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.294E+016 hours (5.392E+014 days) Half-Life from Model Lake : 1.412E+017 hours (5.882E+015 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 1.68e-008 0.726 1000 Water 43.2 4.32e+003 1000 Soil 56.7 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.83e+003 hr
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