- Double-bond stereo
(1E,1'E)-1,1'-(2,6-Pyridinediyl)bis[N-(2-methylphenyl)ethanimine]
N(/c1ccccc1C)=C(\c2nc(ccc2)\C(=N\c3ccccc3C)C)C
InChI=1S/C23H23N3/c1-16-10-5-7-12-20(16)24-18(3)22-14-9-15-23(26-22)19(4)25-21-13-8-6-11-17(21)2/h5-15H,1-4H3/b24-18+,25-19+
FWPJMGBMVWKPTM-SIHVKLMXSA-N
CSID:9446970, http://www.chemspider.com/Chemical-Structure.9446970.html (accessed 12:48, Mar 28, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.10 (Adapted Stein & Brown method) Melting Pt (deg C): 179.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.15E-009 (Modified Grain method) Subcooled liquid VP: 3.27E-007 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): 0.01512 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13785 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.422E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -6.685 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5398 Biowin2 (Non-Linear Model) : 0.0892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0807 (months ) Biowin4 (Primary Survey Model) : 3.1993 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1631 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4753 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): 4.36E-005 Pa (3.27E-007 mm Hg) Log Koa (Koawin est ): 13.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0688 Octanol/air (Koa) model: 5.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.713 Mackay model : 0.846 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5703 E-12 cm3/molecule-sec Half-Life = 0.788 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.458 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.908E+006 Log Koc: 6.592 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 = 4.407 (BCF = 2.552e+004) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 5.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.142E+005 hours (8927 days) Half-Life from Model Lake : 2.337E+006 hours (9.739E+004 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 0.0328 18.9 1000 Water 1.55 1.44e+003 1000 Soil 41.7 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 5.55e+003 hr
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