Try beta.chemspider
2-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-1H-benzimidazol-1-yl}-1-phenylethanone
c1ccc(cc1)C(=O)Cn2c3ccccc3nc2N4CCN(CC4)c5ccc(cc5)F
InChI=1S/C25H23FN4O/c26-20-10-12-21(13-11-20)28-14-16-29(17-15-28)25-27-22-8-4-5-9-23(22)30(25)18-24(31)19-6-2-1-3-7-19/h1-13H,14-18H2
BGSCTUICNHOITP-UHFFFAOYSA-N
CSID:4200718, http://www.chemspider.com/Chemical-Structure.4200718.html (accessed 20:06, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.83 (Adapted Stein & Brown method) Melting Pt (deg C): 253.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-013 (Modified Grain method) Subcooled liquid VP: 1.53E-010 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): 0.07747 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.478E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -12.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5354 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3662 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6699 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3203 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1820 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): 2.04E-008 Pa (1.53E-010 mm Hg) Log Koa (Koawin est ): 17.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 147 Octanol/air (Koa) model: 8.67E+004 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 = 294.6816 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.134 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.629E+005 Log Koc: 5.212 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 = 2.524 (BCF = 333.9) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 1.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.03E+010 hours (3.763E+009 days) Half-Life from Model Lake : 9.851E+011 hours (4.105E+010 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.00017 0.871 1000 Water 2.42 4.32e+003 1000 Soil 76.1 8.64e+003 1000 Sediment 21.5 3.89e+004 0 Persistence Time: 1.01e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight