- Double-bond stereo
1-{(E)-2-(Methylsulfanyl)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazole
CCCCCOc1ccccc1/C(=C\SC)/n2ccnc2
InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+
VWOIKFDZQQLJBJ-DTQAZKPQSA-N
CSID:4445587, http://www.chemspider.com/Chemical-Structure.4445587.html (accessed 03:54, Apr 20, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.06 (Adapted Stein & Brown method) Melting Pt (deg C): 167.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-008 (Modified Grain method) Subcooled liquid VP: 6.16E-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): 2.628 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.180E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -6.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.525 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8439 Biowin2 (Non-Linear Model) : 0.9430 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7710 (weeks ) Biowin4 (Primary Survey Model) : 3.7576 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2698 Biowin6 (MITI Non-Linear Model): 0.0948 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1003 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): 8.21E-005 Pa (6.16E-007 mm Hg) Log Koa (Koawin est ): 10.525 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0365 Octanol/air (Koa) model: 0.00822 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.569 Mackay model : 0.745 Octanol/air (Koa) model: 0.397 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.6358 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.356E+004 Log Koc: 4.526 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 = 2.596 (BCF = 394.2) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.39E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.325E+004 hours (3052 days) Half-Life from Model Lake : 7.993E+005 hours (3.33E+004 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.0564 0.65 1000 Water 22.2 360 1000 Soil 72.5 720 1000 Sediment 5.22 3.24e+003 0 Persistence Time: 508 hr
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