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2-Amino-6-(4-ethylphenyl)-4,4'-bipyridine-3-carbonitrile
CCc1ccc(cc1)c2cc(c(c(n2)N)C#N)c3ccncc3
InChI=1S/C19H16N4/c1-2-13-3-5-15(6-4-13)18-11-16(14-7-9-22-10-8-14)17(12-20)19(21)23-18/h3-11H,2H2,1H3,(H2,21,23)
UVYLAUHLXRYWKF-UHFFFAOYSA-N
CSID:3681274, http://www.chemspider.com/Chemical-Structure.3681274.html (accessed 15:03, May 21, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.41 (Adapted Stein & Brown method) Melting Pt (deg C): 215.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-010 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 2.522 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.758E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -13.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4233 Biowin2 (Non-Linear Model) : 0.2282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8149 (months ) Biowin4 (Primary Survey Model) : 3.1348 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3158 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7802 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): 2.52E-006 Pa (1.89E-008 mm Hg) Log Koa (Koawin est ): 17.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19 Octanol/air (Koa) model: 2.21E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5102 E-12 cm3/molecule-sec Half-Life = 0.690 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.275 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.236E+005 Log Koc: 5.092 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 = 2.384 (BCF = 242) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 2.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.731E+012 hours (1.554E+011 days) Half-Life from Model Lake : 4.07E+013 hours (1.696E+012 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 8.58e-008 16.6 1000 Water 8.49 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.93e+003 hr
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