2-Chloro-5-[2-phenyl-4-(4-pyridinyl)-1H-imidazol-5-yl]phenol
C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC(=C(C=C4)Cl)O
InChI=1S/C20H14ClN3O/c21-16-7-6-15(12-17(16)25)19-18(13-8-10-22-11-9-13)23-20(24-19)14-4-2-1-3-5-14/h1-12,25H,(H,23,24)
WXJLXRNWMLWVFB-UHFFFAOYSA-N
CSID:8125787, http://www.chemspider.com/Chemical-Structure.8125787.html (accessed 17:17, Mar 28, 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): 616.43 (Adapted Stein & Brown method) Melting Pt (deg C): 266.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-015 (Modified Grain method) Subcooled liquid VP: 1.98E-012 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): 4.904 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-016 atm-m3/mole Group Method: 5.11E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.078E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -14.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4889 Biowin2 (Non-Linear Model) : 0.0534 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0882 (months ) Biowin4 (Primary Survey Model) : 3.2064 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1871 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2286 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): 2.64E-010 Pa (1.98E-012 mm Hg) Log Koa (Koawin est ): 18.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+004 Octanol/air (Koa) model: 7.46E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0745 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.433E+006 Log Koc: 6.156 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 = 2.631 (BCF = 427.9) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.348E+012 hours (2.645E+011 days) Half-Life from Model Lake : 6.925E+013 hours (2.886E+012 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.000642 4.5 1000 Water 8.03 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 5.33 1.3e+004 0 Persistence Time: 3.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight