Try beta.chemspider
5,5'-(1,4-Phenylenedi-2,1-ethynediyl)bis(5'-methyl-2,2'-bipyridine)
n4cc(C#Cc3ccc(C#Cc1ccc(nc1)c2ncc(cc2)C)cc3)ccc4c5ncc(cc5)C
InChI=1S/C32H22N4/c1-23-3-15-29(33-19-23)31-17-13-27(21-35-31)11-9-25-5-7-26(8-6-25)10-12-28-14-18-32(36-22-28)30-16-4-24(2)20-34-30/h3-8,13-22H,1-2H3
KNNKRWYDPZCKFK-UHFFFAOYSA-N
CSID:8870712, http://www.chemspider.com/Chemical-Structure.8870712.html (accessed 20:19, Jul 4, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.44 (Adapted Stein & Brown method) Melting Pt (deg C): 287.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-015 (Modified Grain method) Subcooled liquid VP: 2.01E-012 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): 0.01085 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9602e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.402E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -18.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0184 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1706 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9684 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5835 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1299 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): 2.68E-010 Pa (2.01E-012 mm Hg) Log Koa (Koawin est ): 24.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+004 Octanol/air (Koa) model: 3.76E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0220 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.251 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.864000 E-17 cm3/molecule-sec Half-Life = 1.326 Days (at 7E11 mol/cm3) Half-Life = 31.833 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.554E+007 Log Koc: 7.191 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 = 3.861 (BCF = 7259) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 1.33E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.468E+016 hours (3.945E+015 days) Half-Life from Model Lake : 1.033E+018 hours (4.304E+016 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 1.31e-008 3.94 1000 Water 1.29 4.32e+003 1000 Soil 62 8.64e+003 1000 Sediment 36.7 3.89e+004 0 Persistence Time: 1.27e+004 hr
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