Try beta.chemspider
4-(5-Phenyl-1H-pyrazol-4-yl)pyridine
c1ccc(cc1)c2c(cn[nH]2)c3ccncc3
InChI=1S/C14H11N3/c1-2-4-12(5-3-1)14-13(10-16-17-14)11-6-8-15-9-7-11/h1-10H,(H,16,17)
VOXXNSOMSGHJJR-UHFFFAOYSA-N
CSID:4378208, http://www.chemspider.com/Chemical-Structure.4378208.html (accessed 09:18, Jun 5, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.34 (Adapted Stein & Brown method) Melting Pt (deg C): 165.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-008 (Modified Grain method) Subcooled liquid VP: 1.89E-006 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): 303.5 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1132.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.561E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -8.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6157 Biowin2 (Non-Linear Model) : 0.5069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5180 (weeks-months) Biowin4 (Primary Survey Model) : 3.5147 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1026 Biowin6 (MITI Non-Linear Model): 0.0423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7410 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): 0.000252 Pa (1.89E-006 mm Hg) Log Koa (Koawin est ): 11.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0119 Octanol/air (Koa) model: 0.053 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.301 Mackay model : 0.488 Octanol/air (Koa) model: 0.809 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.7090 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.416E+004 Log Koc: 4.151 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 = 1.147 (BCF = 14.01) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 2.85E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.056E+007 hours (1.273E+006 days) Half-Life from Model Lake : 3.334E+008 hours (1.389E+007 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.000372 5.27 1000 Water 17.1 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 1.61e+003 hr
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