- Double-bond stereo
3-{(E)-[(2E)-{Amino[(2E)-2-(3-carbamimidoylbenzylidene)hydrazino]methylene}hydrazono]methyl}benzenecarboximidamide
C1=CC(=CC(=C1)C(=N)N)/C=N/N/C(=N/N=C/C2=CC(=CC=C2)C(=N)N)/N
InChI=1S/C17H19N9/c18-15(19)13-5-1-3-11(7-13)9-23-25-17(22)26-24-10-12-4-2-6-14(8-12)16(20)21/h1-10H,(H3,18,19)(H3,20,21)(H3,22,25,26)/b23-9+,24-10+
NSHBIZYDZBQOQB-WDBPGAOMSA-N
CSID:7851239, http://www.chemspider.com/Chemical-Structure.7851239.html (accessed 11:13, Mar 21, 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) = 0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.59 (Adapted Stein & Brown method) Melting Pt (deg C): 240.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-012 (Modified Grain method) Subcooled liquid VP: 8.25E-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): 5650 log Kow used: 0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.141E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.05 (KowWin est) Log Kaw used: -21.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5812 Biowin2 (Non-Linear Model) : 0.1242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4270 (weeks-months) Biowin4 (Primary Survey Model) : 3.3436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2811 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1388 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): 1.1E-007 Pa (8.25E-010 mm Hg) Log Koa (Koawin est ): 21.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.3 Octanol/air (Koa) model: 5.35E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.2631 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.854 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 : 5.594E+006 Log Koc: 6.748 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: 0.05 (estimated) Volatilization from Water: Henry LC: 1.26E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.686E+019 hours (3.619E+018 days) Half-Life from Model Lake : 9.475E+020 hours (3.948E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.02e-013 1.71 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 983 hr
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