2-Ethyl-4-methyl-1-[(4-nitrophenyl)sulfonyl]-1H-imidazole
CCc1nc(cn1S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])C
InChI=1S/C12H13N3O4S/c1-3-12-13-9(2)8-14(12)20(18,19)11-6-4-10(5-7-11)15(16)17/h4-8H,3H2,1-2H3
VDFAVLBYKKJMEJ-UHFFFAOYSA-N
CSID:677880, http://www.chemspider.com/Chemical-Structure.677880.html (accessed 04:14, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.20 (Adapted Stein & Brown method) Melting Pt (deg C): 203.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method) Subcooled liquid VP: 8.66E-008 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): 22.68 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.358 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.936E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -9.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4113 Biowin2 (Non-Linear Model) : 0.0732 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2273 (months ) Biowin4 (Primary Survey Model) : 3.1762 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3267 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4283 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): 1.15E-005 Pa (8.66E-008 mm Hg) Log Koa (Koawin est ): 12.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.26 Octanol/air (Koa) model: 0.531 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.904 Mackay model : 0.954 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.7886 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.109 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1265 Log Koc: 3.102 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 = 1.438 (BCF = 27.39) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 6.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.475E+008 hours (6.147E+006 days) Half-Life from Model Lake : 1.609E+009 hours (6.706E+007 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.000529 2.22 1000 Water 12.1 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.183 1.3e+004 0 Persistence Time: 2.55e+003 hr
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