2-Methyl-3-vinylpyrazine
Cc1c(nccn1)C=C
InChI=1S/C7H8N2/c1-3-7-6(2)8-4-5-9-7/h3-5H,1H2,2H3
QNTVHLKUWSRHIO-UHFFFAOYSA-N
CSID:1246042, http://www.chemspider.com/Chemical-Structure.1246042.html (accessed 14:02, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 187.95 (Adapted Stein & Brown method) Melting Pt (deg C): 22.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.655 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6522 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.588E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -4.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7450 Biowin2 (Non-Linear Model) : 0.8676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8588 (weeks ) Biowin4 (Primary Survey Model) : 3.6059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4311 Biowin6 (MITI Non-Linear Model): 0.4231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0529 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): 79.5 Pa (0.596 mm Hg) Log Koa (Koawin est ): 5.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78E-008 Octanol/air (Koa) model: 8.93E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.36E-006 Mackay model : 3.02E-006 Octanol/air (Koa) model: 7.15E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.0005 E-12 cm3/molecule-sec Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.754 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 2.19E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 92.8 Log Koc: 1.968 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 = 0.370 (BCF = 2.344) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 1.65E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 390.1 hours (16.25 days) Half-Life from Model Lake : 4347 hours (181.1 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.697 5.51 1000 Water 39.9 360 1000 Soil 59.3 720 1000 Sediment 0.0899 3.24e+003 0 Persistence Time: 372 hr
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