- Double-bond stereo
N'',N''''',N''''''''-[Benzene-1,3,5-triyltri(1E)-1-ethyl-1-ylidene]tricarbonohydrazonic diamide
C/C(=N\NC(=N)N)/C1=CC(=CC(=C1)/C(=N/NC(=N)N)/C)/C(=N/NC(=N)N)/C
InChI=1S/C15H24N12/c1-7(22-25-13(16)17)10-4-11(8(2)23-26-14(18)19)6-12(5-10)9(3)24-27-15(20)21/h4-6H,1-3H3,(H4,16,17,25)(H4,18,19,26)(H4,20,21,27)/b22-7+,23-8+,24-9+
WOPZMKMWQXUQAJ-IDSPJYEHSA-N
CSID:7851400, http://www.chemspider.com/Chemical-Structure.7851400.html (accessed 20:44, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.28 (Adapted Stein & Brown method) Melting Pt (deg C): 239.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-012 (Modified Grain method) Subcooled liquid VP: 9.46E-010 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): 666.8 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.351E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -27.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5702 Biowin2 (Non-Linear Model) : 0.0928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3761 (weeks-months) Biowin4 (Primary Survey Model) : 3.3104 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3700 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3111 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): 1.26E-007 Pa (9.46E-010 mm Hg) Log Koa (Koawin est ): 28.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.8 Octanol/air (Koa) model: 5.38E+015 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.3525 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.871 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.76E+006 Log Koc: 6.575 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 = 0.500 (BCF = 3.162) log Kow used: 0.97 (estimated) Volatilization from Water: Henry LC: 1.04E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.086E+026 hours (4.527E+024 days) Half-Life from Model Lake : 1.185E+027 hours (4.938E+025 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.02e-019 1.74 1000 Water 41 900 1000 Soil 58.9 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
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