Try beta.chemspider
2-Methyl-1-[(2,4,6-triisopropylphenyl)sulfonyl]-1H-imidazole
Cc1nccn1S(=O)(=O)c2c(cc(cc2C(C)C)C(C)C)C(C)C
InChI=1S/C19H28N2O2S/c1-12(2)16-10-17(13(3)4)19(18(11-16)14(5)6)24(22,23)21-9-8-20-15(21)7/h8-14H,1-7H3
NVSUEFIODIBPLZ-UHFFFAOYSA-N
CSID:602520, http://www.chemspider.com/Chemical-Structure.602520.html (accessed 15:04, Apr 30, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.75 (Adapted Stein & Brown method) Melting Pt (deg C): 205.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-010 (Modified Grain method) Subcooled liquid VP: 6.66E-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): 0.02699 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.67E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.390E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -6.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8003 Biowin2 (Non-Linear Model) : 0.5910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1296 (months ) Biowin4 (Primary Survey Model) : 3.0708 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2771 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6389 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): 8.88E-006 Pa (6.66E-008 mm Hg) Log Koa (Koawin est ): 12.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.338 Octanol/air (Koa) model: 1.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.5079 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.205 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.402E+004 Log Koc: 4.644 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 = 4.142 (BCF = 1.386e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 8.67E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.261E+005 hours (5253 days) Half-Life from Model Lake : 1.375E+006 hours (5.731E+004 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.0227 2.41 1000 Water 2.22 1.44e+003 1000 Soil 35.8 2.88e+003 1000 Sediment 61.9 1.3e+004 0 Persistence Time: 4.31e+003 hr
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