- Double-bond stereo
(E,E)-N,N'-4,4'-Biphenyldiylbis[1-(2-furyl)methanimine]
c1coc(c1)/C=N/c2ccc(cc2)c3ccc(cc3)/N=C/c4occc4
InChI=1S/C22H16N2O2/c1-3-21(25-13-1)15-23-19-9-5-17(6-10-19)18-7-11-20(12-8-18)24-16-22-4-2-14-26-22/h1-16H/b23-15+,24-16+
GABRIJCNEJQZLY-DFEHQXHXSA-N
CSID:722883, http://www.chemspider.com/Chemical-Structure.722883.html (accessed 09:35, Apr 19, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.52 (Adapted Stein & Brown method) Melting Pt (deg C): 182.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-009 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 0.4509 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.625E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -5.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5855 Biowin2 (Non-Linear Model) : 0.1389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4470 (weeks-months) Biowin4 (Primary Survey Model) : 3.3566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2050 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4338 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): 2.13E-005 Pa (1.6E-007 mm Hg) Log Koa (Koawin est ): 10.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.141 Octanol/air (Koa) model: 0.00356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.918 Octanol/air (Koa) model: 0.222 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4815 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.911E+007 Log Koc: 7.464 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 = 3.083 (BCF = 1211) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7886 hours (328.6 days) Half-Life from Model Lake : 8.619E+004 hours (3591 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.0407 1.26 1000 Water 12.2 900 1000 Soil 64.8 1.8e+003 1000 Sediment 23 8.1e+003 0 Persistence Time: 1.39e+003 hr
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