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1-[2-(4-Nitrophenyl)-2-oxoethyl]pyrazin-1-ium
c1cc(ccc1C(=O)C[n+]2ccncc2)[N+](=O)[O-]
InChI=1S/C12H10N3O3/c16-12(9-14-7-5-13-6-8-14)10-1-3-11(4-2-10)15(17)18/h1-8H,9H2/q+1
ITZPMNRBYUIXLW-UHFFFAOYSA-N
CSID:3311574, http://www.chemspider.com/Chemical-Structure.3311574.html (accessed 06:03, Jul 9, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.01 (Adapted Stein & Brown method) Melting Pt (deg C): 152.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-006 (Modified Grain method) Subcooled liquid VP: 2.27E-005 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): 1089 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11684 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.364E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -8.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3331 Biowin2 (Non-Linear Model) : 0.0316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4674 (weeks-months) Biowin4 (Primary Survey Model) : 3.3648 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0309 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5073 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): 0.00303 Pa (2.27E-005 mm Hg) Log Koa (Koawin est ): 10.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000991 Octanol/air (Koa) model: 0.00259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0346 Mackay model : 0.0735 Octanol/air (Koa) model: 0.172 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8741 E-12 cm3/molecule-sec Half-Life = 12.236 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.054 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 243.3 Log Koc: 2.386 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 = -0.657 (BCF = 0.2201) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 3.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.798E+007 hours (1.166E+006 days) Half-Life from Model Lake : 3.052E+008 hours (1.272E+007 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.000429 294 1000 Water 38.8 900 1000 Soil 61.2 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.08e+003 hr
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