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- Double-bond stereo
3-[(E)-2-(4-Chlorophenyl)vinyl]imidazo[1,5-a]pyridine
c1ccn2c(c1)cnc2/C=C/c3ccc(cc3)Cl
InChI=1S/C15H11ClN2/c16-13-7-4-12(5-8-13)6-9-15-17-11-14-3-1-2-10-18(14)15/h1-11H/b9-6+
COQXSRCZXFNFBG-RMKNXTFCSA-N
CSID:4694594, http://www.chemspider.com/Chemical-Structure.4694594.html (accessed 06:07, Jun 1, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.84 (Adapted Stein & Brown method) Melting Pt (deg C): 156.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-007 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 1.355 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.562E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -7.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4439 Biowin2 (Non-Linear Model) : 0.0676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4297 (weeks-months) Biowin4 (Primary Survey Model) : 3.3149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0469 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5721 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): 0.000431 Pa (3.23E-006 mm Hg) Log Koa (Koawin est ): 12.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00697 Octanol/air (Koa) model: 1.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.201 Mackay model : 0.358 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.5352 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 99.1352 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.402 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.295 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.247E+004 Log Koc: 4.352 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 = 3.101 (BCF = 1262) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 3.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.427E+006 hours (1.011E+005 days) Half-Life from Model Lake : 2.648E+007 hours (1.103E+006 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.00291 1.23 1000 Water 8.69 900 1000 Soil 73.9 1.8e+003 1000 Sediment 17.4 8.1e+003 0 Persistence Time: 2.11e+003 hr
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