2-Chloro-1-(4-fluorobenzyl)-1H-benzimidazole
c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)Cl
InChI=1S/C14H10ClFN2/c15-14-17-12-3-1-2-4-13(12)18(14)9-10-5-7-11(16)8-6-10/h1-8H,9H2
PGXALMVNIRPELS-UHFFFAOYSA-N
CSID:2287194, http://www.chemspider.com/Chemical-Structure.2287194.html (accessed 03:18, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.03 (Adapted Stein & Brown method) Melting Pt (deg C): 153.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-007 (Modified Grain method) Subcooled liquid VP: 5.93E-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): 4.097 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8047 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.403E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -4.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3690 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0095 (months ) Biowin4 (Primary Survey Model) : 3.3197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0298 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3370 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): 0.000791 Pa (5.93E-006 mm Hg) Log Koa (Koawin est ): 8.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00379 Octanol/air (Koa) model: 0.000235 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.121 Mackay model : 0.233 Octanol/air (Koa) model: 0.0185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2342 E-12 cm3/molecule-sec Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.390 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.014E+004 Log Koc: 4.304 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 = 2.638 (BCF = 434.2) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 5.46E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1733 hours (72.21 days) Half-Life from Model Lake : 1.904E+004 hours (793.4 days) Removal In Wastewater Treatment: Total removal: 46.90 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.43 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.185 8.78 1000 Water 11.9 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 7.9 1.3e+004 0 Persistence Time: 1.86e+003 hr
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