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- Double-bond stereo
4,4'-{(4-Methyl-1,3-phenylene)bis[nitrilo(E)methylylidene]}dibenzonitrile
Cc1ccc(cc1/N=C/c2ccc(cc2)C#N)/N=C/c3ccc(cc3)C#N
InChI=1S/C23H16N4/c1-17-2-11-22(26-15-20-7-3-18(13-24)4-8-20)12-23(17)27-16-21-9-5-19(14-25)6-10-21/h2-12,15-16H,1H3/b26-15+,27-16+
OLTKLOBHVQCRAV-JQMRRPHZSA-N
CSID:1758704, http://www.chemspider.com/Chemical-Structure.1758704.html (accessed 05:09, Jul 9, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.77 (Adapted Stein & Brown method) Melting Pt (deg C): 216.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-011 (Modified Grain method) Subcooled liquid VP: 1.03E-008 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): 1.194 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01101 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.601E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -8.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2503 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1896 (months ) Biowin4 (Primary Survey Model) : 3.1461 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0687 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5192 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): 1.37E-006 Pa (1.03E-008 mm Hg) Log Koa (Koawin est ): 12.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18 Octanol/air (Koa) model: 0.364 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7751 E-12 cm3/molecule-sec Half-Life = 0.908 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.900 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.046E+006 Log Koc: 6.906 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 = 2.419 (BCF = 262.6) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.907E+006 hours (2.461E+005 days) Half-Life from Model Lake : 6.444E+007 hours (2.685E+006 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.0707 21.8 1000 Water 9.15 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 3.1 1.3e+004 0 Persistence Time: 2.64e+003 hr
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