- Charge
1-(3,3-Dimethyl-2-oxobutyl)pyrazin-1-ium
CC(C)(C)C(=O)C[n+]1ccncc1
InChI=1S/C10H15N2O/c1-10(2,3)9(13)8-12-6-4-11-5-7-12/h4-7H,8H2,1-3H3/q+1
YPUNVAJIXZJFIU-UHFFFAOYSA-N
CSID:2810953, http://www.chemspider.com/Chemical-Structure.2810953.html (accessed 10:55, Apr 18, 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) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.47 (Adapted Stein & Brown method) Melting Pt (deg C): 59.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00699 (Modified Grain method) Subcooled liquid VP: 0.0147 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): 1.193e+004 log Kow used: 0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1567e+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 : 9.80E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.382E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -5.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4851 Biowin2 (Non-Linear Model) : 0.1528 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5685 (weeks-months) Biowin4 (Primary Survey Model) : 3.4135 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4478 Biowin6 (MITI Non-Linear Model): 0.3898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4845 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): 1.96 Pa (0.0147 mm Hg) Log Koa (Koawin est ): 6.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E-006 Octanol/air (Koa) model: 3.69E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.53E-005 Mackay model : 0.000122 Octanol/air (Koa) model: 2.95E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5217 E-12 cm3/molecule-sec Half-Life = 4.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.899 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.86 Log Koc: 1.601 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: 0.78 (estimated) Volatilization from Water: Henry LC: 9.8E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8000 hours (333.3 days) Half-Life from Model Lake : 8.738E+004 hours (3641 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 102 1000 Water 45 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0915 8.1e+003 0 Persistence Time: 852 hr
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