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1-Methyl-2-(methylsulfanyl)-1H-imidazole
Cn1ccnc1SC
InChI=1S/C5H8N2S/c1-7-4-3-6-5(7)8-2/h3-4H,1-2H3
LKIVEIAXFZBGMO-UHFFFAOYSA-N
CSID:505745, http://www.chemspider.com/Chemical-Structure.505745.html (accessed 23:12, Aug 2, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.55 (Adapted Stein & Brown method) Melting Pt (deg C): 52.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00665 (Modified Grain method) Subcooled liquid VP: 0.0119 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): 3004 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13550 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.734E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -4.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6865 Biowin2 (Non-Linear Model) : 0.7664 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9159 (weeks ) Biowin4 (Primary Survey Model) : 3.6628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3480 Biowin6 (MITI Non-Linear Model): 0.2899 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4861 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): 1.59 Pa (0.0119 mm Hg) Log Koa (Koawin est ): 5.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E-006 Octanol/air (Koa) model: 1.44E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.83E-005 Mackay model : 0.000151 Octanol/air (Koa) model: 1.15E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.1968 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.31 Log Koc: 1.702 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 = 0.646 (BCF = 4.427) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 2.34E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 284.4 hours (11.85 days) Half-Life from Model Lake : 3198 hours (133.2 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.163 1.28 1000 Water 35.3 360 1000 Soil 64.4 720 1000 Sediment 0.0987 3.24e+003 0 Persistence Time: 392 hr
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