Try beta.chemspider
1-(4-Fluorobenzyl)-1H-imidazole
c1cc(ccc1Cn2ccnc2)F
InChI=1S/C10H9FN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
LOHJXVMUYVDWOW-UHFFFAOYSA-N
CSID:13073485, http://www.chemspider.com/Chemical-Structure.13073485.html (accessed 08:01, Apr 23, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.66 (Adapted Stein & Brown method) Melting Pt (deg C): 83.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000258 (Modified Grain method) Subcooled liquid VP: 0.000942 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): 409.5 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 528.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.55E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.461E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -3.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1463 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4029 (weeks-months) Biowin4 (Primary Survey Model) : 3.6070 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2072 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1607 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): 0.126 Pa (0.000942 mm Hg) Log Koa (Koawin est ): 6.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39E-005 Octanol/air (Koa) model: 2.58E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000862 Mackay model : 0.00191 Octanol/air (Koa) model: 2.06E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.9096 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.216 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1075 Log Koc: 3.031 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 = 1.236 (BCF = 17.21) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 7.55E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 104.3 hours (4.345 days) Half-Life from Model Lake : 1249 hours (52.04 days) Removal In Wastewater Treatment: Total removal: 3.53 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.01 percent Total to Air: 0.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.338 6.43 1000 Water 22.9 900 1000 Soil 76.6 1.8e+003 1000 Sediment 0.191 8.1e+003 0 Persistence Time: 910 hr
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