Try beta.chemspider
1-[5-(4-Fluorophenoxy)pentyl]-1H-imidazole
c1cc(ccc1OCCCCCn2ccnc2)F
InChI=1S/C14H17FN2O/c15-13-4-6-14(7-5-13)18-11-3-1-2-9-17-10-8-16-12-17/h4-8,10,12H,1-3,9,11H2
HRCADLUJXNOEPD-UHFFFAOYSA-N
CSID:2127822, http://www.chemspider.com/Chemical-Structure.2127822.html (accessed 05:31, May 12, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.91 (Adapted Stein & Brown method) Melting Pt (deg C): 130.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-006 (Modified Grain method) Subcooled liquid VP: 3.36E-005 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): 9.057 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.075E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -4.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0487 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1854 (months ) Biowin4 (Primary Survey Model) : 3.5801 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4907 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4760 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): 0.00448 Pa (3.36E-005 mm Hg) Log Koa (Koawin est ): 8.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00067 Octanol/air (Koa) model: 4.88E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0236 Mackay model : 0.0508 Octanol/air (Koa) model: 0.00389 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.2620 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.203 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0372 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5218 Log Koc: 3.718 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 = 2.389 (BCF = 245.1) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 733.8 hours (30.58 days) Half-Life from Model Lake : 8137 hours (339.1 days) Removal In Wastewater Treatment: Total removal: 30.56 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.19 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.117 4.41 1000 Water 13.3 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 4.08 1.3e+004 0 Persistence Time: 1.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight