- Double-bond stereo
(3E,6E)-3,6-Bis[(4-aminophenyl)imino]-1,4-cyclohexadiene-1,4-diamine
c1c(ccc(c1)/N=C\2/C(=C/C(=N\c3ccc(cc3)N)/C(=C2)N)N)N
InChI=1S/C18H18N6/c19-11-1-5-13(6-2-11)23-17-9-16(22)18(10-15(17)21)24-14-7-3-12(20)4-8-14/h1-10H,19-22H2/b23-17+,24-18+
KKJZEUXMWDXPAU-GJHDBBOXSA-N
CSID:140567, http://www.chemspider.com/Chemical-Structure.140567.html (accessed 18:21, Dec 9, 2023)
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) = 0.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.08 (Adapted Stein & Brown method) Melting Pt (deg C): 224.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-011 (Modified Grain method) Subcooled liquid VP: 5.97E-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): 2.283e+004 log Kow used: 0.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1068.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.927E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.74 (KowWin est) Log Kaw used: -17.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4361 Biowin2 (Non-Linear Model) : 0.0428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2746 (weeks-months) Biowin4 (Primary Survey Model) : 3.2582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4057 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2755 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): 7.96E-007 Pa (5.97E-009 mm Hg) Log Koa (Koawin est ): 17.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77 Octanol/air (Koa) model: 2.01E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.2800 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.240 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.212E+005 Log Koc: 5.717 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: 0.74 (estimated) Volatilization from Water: Henry LC: 1.64E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.37E+015 hours (2.654E+014 days) Half-Life from Model Lake : 6.949E+016 hours (2.895E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 4.85e-010 0.734 1000 Water 43 900 1000 Soil 56.9 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight