Try beta.chemspider
3-(1H-Pyrazol-3-yl)pyridine
C1=CC(=CN=C1)C2=NNC=C2
InChI=1S/C8H7N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h1-6H,(H,10,11)
JJLMOUMOJSUSSX-UHFFFAOYSA-N
CSID:5428429, http://www.chemspider.com/Chemical-Structure.5428429.html (accessed 06:47, Jun 13, 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.09 (Adapted Stein & Brown method) Melting Pt (deg C): 102.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-005 (Modified Grain method) Subcooled liquid VP: 0.000458 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): 2.288e+004 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9702e+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 : 3.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.728E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -7.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5239 Biowin2 (Non-Linear Model) : 0.3339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6642 (weeks-months) Biowin4 (Primary Survey Model) : 3.6196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2961 Biowin6 (MITI Non-Linear Model): 0.1972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9046 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): 0.0611 Pa (0.000458 mm Hg) Log Koa (Koawin est ): 8.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.91E-005 Octanol/air (Koa) model: 6.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00177 Mackay model : 0.00391 Octanol/air (Koa) model: 0.00549 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.1834 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.031 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00284 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 367.3 Log Koc: 2.565 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: 0.63 (estimated) Volatilization from Water: Henry LC: 3.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.901E+006 hours (7.922E+004 days) Half-Life from Model Lake : 2.074E+007 hours (8.643E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00495 4.06 1000 Water 43.8 900 1000 Soil 56.1 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 999 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight