4,4'-(1H-1,2,4-Triazole-3,5-diyl)dipyridine
c1cnccc1c2[nH]nc(n2)c3ccncc3
InChI=1S/C12H9N5/c1-5-13-6-2-9(1)11-15-12(17-16-11)10-3-7-14-8-4-10/h1-8H,(H,15,16,17)
QUKGHTHKDNHSOX-UHFFFAOYSA-N
CSID:1824108, http://www.chemspider.com/Chemical-Structure.1824108.html (accessed 05:43, Apr 19, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.61 (Adapted Stein & Brown method) Melting Pt (deg C): 184.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-008 (Modified Grain method) Subcooled liquid VP: 8.89E-007 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): 1.538e+004 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.686E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -12.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3321 Biowin2 (Non-Linear Model) : 0.0311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2775 (weeks-months) Biowin4 (Primary Survey Model) : 3.4882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0468 Biowin6 (MITI Non-Linear Model): 0.0203 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): 0.000119 Pa (8.89E-007 mm Hg) Log Koa (Koawin est ): 12.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0253 Octanol/air (Koa) model: 0.957 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.478 Mackay model : 0.669 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3856 E-12 cm3/molecule-sec Half-Life = 7.720 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 92.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5094 Log Koc: 3.707 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 = 0.500 (BCF = 3.162) log Kow used: 0.39 (estimated) Volatilization from Water: Henry LC: 1.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.68E+010 hours (2.367E+009 days) Half-Life from Model Lake : 6.197E+011 hours (2.582E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.73e-007 185 1000 Water 44.8 900 1000 Soil 55.1 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 994 hr
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