Try beta.chemspider
2-(4-Fluorophenyl)-1H-benzimidazole
c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)F
InChI=1S/C13H9FN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)
FPWUSPPQEHBWHC-UHFFFAOYSA-N
CSID:91494, http://www.chemspider.com/Chemical-Structure.91494.html (accessed 03:07, Jul 6, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.22 (Adapted Stein & Brown method) Melting Pt (deg C): 157.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-008 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 70.12 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.277 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-008 atm-m3/mole Group Method: 1.86E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.788E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -5.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1635 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3232 (weeks-months) Biowin4 (Primary Survey Model) : 3.5550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1639 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 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): 0.000213 Pa (1.6E-006 mm Hg) Log Koa (Koawin est ): 9.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0141 Octanol/air (Koa) model: 0.000289 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.337 Mackay model : 0.529 Octanol/air (Koa) model: 0.0226 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.8238 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.684 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6606 Log Koc: 3.820 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 = 1.763 (BCF = 57.97) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 3.29E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.593E+004 hours (1080 days) Half-Life from Model Lake : 2.83E+005 hours (1.179E+004 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.134 5.37 1000 Water 16.1 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.576 8.1e+003 0 Persistence Time: 1.26e+003 hr
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