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5-{3-[3,5-Bis(trifluoromethyl)phenoxy]propyl}-1H-imidazole
C1=C(C=C(C=C1C(F)(F)F)OCCCC2=CNC=N2)C(F)(F)F
InChI=1S/C14H12F6N2O/c15-13(16,17)9-4-10(14(18,19)20)6-12(5-9)23-3-1-2-11-7-21-8-22-11/h4-8H,1-3H2,(H,21,22)
DFJKWRRWRYTYFG-UHFFFAOYSA-N
CSID:9488701, http://www.chemspider.com/Chemical-Structure.9488701.html (accessed 21:16, Apr 25, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.60 (Adapted Stein & Brown method) Melting Pt (deg C): 147.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-007 (Modified Grain method) Subcooled liquid VP: 8.04E-006 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): 0.6332 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.226E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -4.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2677 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2928 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8195 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0896 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4671 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): 0.00107 Pa (8.04E-006 mm Hg) Log Koa (Koawin est ): 8.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0028 Octanol/air (Koa) model: 0.000145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0918 Mackay model : 0.183 Octanol/air (Koa) model: 0.0114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.1245 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.823E+004 Log Koc: 4.683 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 = 2.962 (BCF = 915.7) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 2.39E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 452.4 hours (18.85 days) Half-Life from Model Lake : 5090 hours (212.1 days) Removal In Wastewater Treatment: Total removal: 68.69 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.04 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0226 2.51 1000 Water 5.04 4.32e+003 1000 Soil 80.7 8.64e+003 1000 Sediment 14.2 3.89e+004 0 Persistence Time: 5.18e+003 hr
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