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1-Methyl-5-nitro-3-(2-oxopropyl)-1H-imidazol-3-ium
CC(=O)C[n+]1cc(n(c1)C)[N+](=O)[O-]
InChI=1S/C7H10N3O3/c1-6(11)3-9-4-7(10(12)13)8(2)5-9/h4-5H,3H2,1-2H3/q+1
WTDHTTJQLJAEJS-UHFFFAOYSA-N
CSID:1553022, http://www.chemspider.com/Chemical-Structure.1553022.html (accessed 17:21, Jul 6, 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) = -0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.05 (Adapted Stein & Brown method) Melting Pt (deg C): 123.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-005 (Modified Grain method) Subcooled liquid VP: 0.000155 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): 2.617e+004 log Kow used: -0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0939e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.474E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.10 (KowWin est) Log Kaw used: -6.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3621 Biowin2 (Non-Linear Model) : 0.0722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6023 (weeks-months) Biowin4 (Primary Survey Model) : 3.4529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1640 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0939 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): 0.0207 Pa (0.000155 mm Hg) Log Koa (Koawin est ): 6.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000145 Octanol/air (Koa) model: 1.05E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00522 Mackay model : 0.0115 Octanol/air (Koa) model: 8.4E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4378 E-12 cm3/molecule-sec Half-Life = 1.967 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.10 (estimated) Volatilization from Water: Henry LC: 4.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.745E+005 hours (7272 days) Half-Life from Model Lake : 1.904E+006 hours (7.934E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0627 47.2 1000 Water 46.1 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 963 hr
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