Try beta.chemspider
1-[(2-Ethoxy-5-isopropylphenyl)sulfonyl]-2-methyl-1H-imidazole
CCOc1ccc(cc1S(=O)(=O)n2ccnc2C)C(C)C
InChI=1S/C15H20N2O3S/c1-5-20-14-7-6-13(11(2)3)10-15(14)21(18,19)17-9-8-16-12(17)4/h6-11H,5H2,1-4H3
AMURJGJOPDSDPT-UHFFFAOYSA-N
CSID:814543, http://www.chemspider.com/Chemical-Structure.814543.html (accessed 19:12, Jul 3, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.38 (Adapted Stein & Brown method) Melting Pt (deg C): 195.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-009 (Modified Grain method) Subcooled liquid VP: 2.16E-007 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): 4.661 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2061 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.986E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -8.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8420 Biowin2 (Non-Linear Model) : 0.8841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3098 (weeks-months) Biowin4 (Primary Survey Model) : 3.3429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1133 Biowin6 (MITI Non-Linear Model): 0.0324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1289 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): 2.88E-005 Pa (2.16E-007 mm Hg) Log Koa (Koawin est ): 12.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.104 Octanol/air (Koa) model: 0.297 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.79 Mackay model : 0.893 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.0980 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2321 Log Koc: 3.366 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 = 2.340 (BCF = 218.7) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 1.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.712E+006 hours (2.38E+005 days) Half-Life from Model Lake : 6.231E+007 hours (2.596E+006 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.00757 2.37 1000 Water 11.5 900 1000 Soil 86.1 1.8e+003 1000 Sediment 2.41 8.1e+003 0 Persistence Time: 1.79e+003 hr
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