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2-Amino-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-phenyl-1H-imidazol-3-ium
Cn1c(c[n+](c1N)CC(=O)c2cccc(c2)OC)c3ccccc3
InChI=1S/C19H19N3O2/c1-21-17(14-7-4-3-5-8-14)12-22(19(21)20)13-18(23)15-9-6-10-16(11-15)24-2/h3-12,20H,13H2,1-2H3/p+1
NQKLAYBBCGBUJE-UHFFFAOYSA-O
CSID:3530060, http://www.chemspider.com/Chemical-Structure.3530060.html (accessed 15:37, Jun 28, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.38 (Adapted Stein & Brown method) Melting Pt (deg C): 225.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-011 (Modified Grain method) Subcooled liquid VP: 5.22E-009 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): 9.77 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 110.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.584E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -10.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6276 Biowin2 (Non-Linear Model) : 0.5331 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2954 (weeks-months) Biowin4 (Primary Survey Model) : 3.3355 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0437 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5249 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): 6.96E-007 Pa (5.22E-009 mm Hg) Log Koa (Koawin est ): 14.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.31 Octanol/air (Koa) model: 49.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.5794 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1434 Log Koc: 3.157 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 = 1.141 (BCF = 13.84) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 3.65E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.876E+009 hours (1.198E+008 days) Half-Life from Model Lake : 3.137E+010 hours (1.307E+009 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.000684 2.2 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.807 8.1e+003 0 Persistence Time: 1.83e+003 hr
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