Try beta.chemspider
4,4'-(1,3-Butadiyne-1,4-diyl)dipyridine
c1cnccc1C#CC#Cc2ccncc2
InChI=1S/C14H8N2/c1(3-13-5-9-15-10-6-13)2-4-14-7-11-16-12-8-14/h5-12H
BKRBETINLDNENR-UHFFFAOYSA-N
CSID:557989, http://www.chemspider.com/Chemical-Structure.557989.html (accessed 12:05, Jun 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.68 (Adapted Stein & Brown method) Melting Pt (deg C): 140.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-005 (Modified Grain method) Subcooled liquid VP: 0.000176 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): 338.6 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 278.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.682E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -8.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.939 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3412 Biowin2 (Non-Linear Model) : 0.0404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3195 (weeks-months) Biowin4 (Primary Survey Model) : 3.5156 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1033 Biowin6 (MITI Non-Linear Model): 0.0346 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3548 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): 0.0235 Pa (0.000176 mm Hg) Log Koa (Koawin est ): 10.939 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000128 Octanol/air (Koa) model: 0.0213 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0046 Mackay model : 0.0101 Octanol/air (Koa) model: 0.631 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.5871 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.818 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.072000 E-17 cm3/molecule-sec Half-Life = 15.917 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2819 Log Koc: 3.450 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 = 1.184 (BCF = 15.28) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 7.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.055E+007 hours (4.396E+005 days) Half-Life from Model Lake : 1.151E+008 hours (4.796E+006 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.000665 3.6 1000 Water 16.6 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.124 8.1e+003 0 Persistence Time: 1.62e+003 hr
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