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5-Ethynyl-2,2'-bipyridine
n1ccccc1c2ncc(C#C)cc2
InChI=1S/C12H8N2/c1-2-10-6-7-12(14-9-10)11-5-3-4-8-13-11/h1,3-9H
RQXYJBJCQSECMR-UHFFFAOYSA-N
CSID:8663010, http://www.chemspider.com/Chemical-Structure.8663010.html (accessed 17:55, May 16, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.20 (Adapted Stein & Brown method) Melting Pt (deg C): 107.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.83E-005 (Modified Grain method) Subcooled liquid VP: 0.000629 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): 2155 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 783.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.082E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -8.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3526 Biowin2 (Non-Linear Model) : 0.0559 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3726 (weeks-months) Biowin4 (Primary Survey Model) : 3.5503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1666 Biowin6 (MITI Non-Linear Model): 0.0598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4502 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): 0.0839 Pa (0.000629 mm Hg) Log Koa (Koawin est ): 9.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58E-005 Octanol/air (Koa) model: 0.00172 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00129 Mackay model : 0.00285 Octanol/air (Koa) model: 0.121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9790 E-12 cm3/molecule-sec Half-Life = 1.341 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.086 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00207 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 778.3 Log Koc: 2.891 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 = 0.568 (BCF = 3.699) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 1.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.038E+006 hours (2.099E+005 days) Half-Life from Model Lake : 5.496E+007 hours (2.29E+006 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0017 30.9 1000 Water 29.9 900 1000 Soil 70 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.25e+003 hr
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