Try beta.chemspider
1-[(5-Isopropyl-2-methoxyphenyl)sulfonyl]-2-methyl-1H-imidazole
Cc1nccn1S(=O)(=O)c2cc(ccc2OC)C(C)C
InChI=1S/C14H18N2O3S/c1-10(2)12-5-6-13(19-4)14(9-12)20(17,18)16-8-7-15-11(16)3/h5-10H,1-4H3
VGJPFFJWLSTUQH-UHFFFAOYSA-N
CSID:742874, http://www.chemspider.com/Chemical-Structure.742874.html (accessed 06:53, Aug 7, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.78 (Adapted Stein & Brown method) Melting Pt (deg C): 188.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.16E-009 (Modified Grain method) Subcooled liquid VP: 4.19E-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): 14.78 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.138E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -8.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8487 Biowin2 (Non-Linear Model) : 0.9030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3408 (weeks-months) Biowin4 (Primary Survey Model) : 3.3631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1056 Biowin6 (MITI Non-Linear Model): 0.0316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1549 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): 5.59E-005 Pa (4.19E-007 mm Hg) Log Koa (Koawin est ): 11.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0537 Octanol/air (Koa) model: 0.127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.66 Mackay model : 0.811 Octanol/air (Koa) model: 0.911 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.7542 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1258 Log Koc: 3.100 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 = 1.962 (BCF = 91.57) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.386E+006 hours (3.078E+005 days) Half-Life from Model Lake : 8.058E+007 hours (3.357E+006 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.00357 2.5 1000 Water 11.9 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.783 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight