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1-({4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}methyl)-1H-benzimidazole
c1ccc2c(c1)ncn2CN3CCN(CC3)c4cccc(c4)C(F)(F)F
InChI=1S/C19H19F3N4/c20-19(21,22)15-4-3-5-16(12-15)25-10-8-24(9-11-25)14-26-13-23-17-6-1-2-7-18(17)26/h1-7,12-13H,8-11,14H2
NRCKNHZUXHLSHG-UHFFFAOYSA-N
CSID:16850250, http://www.chemspider.com/Chemical-Structure.16850250.html (accessed 06:04, Jun 1, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.49 (Adapted Stein & Brown method) Melting Pt (deg C): 201.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-009 (Modified Grain method) Subcooled liquid VP: 1.14E-007 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): 40.26 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.849E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -9.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3550 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3802 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4774 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2753 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6266 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): 1.52E-005 Pa (1.14E-007 mm Hg) Log Koa (Koawin est ): 12.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.197 Octanol/air (Koa) model: 1.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.877 Mackay model : 0.94 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.6002 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.111E+004 Log Koc: 4.909 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 = 2.124 (BCF = 133.1) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 2.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.854E+007 hours (2.022E+006 days) Half-Life from Model Lake : 5.295E+008 hours (2.206E+007 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.000447 2.34 1000 Water 4.52 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.79 3.89e+004 0 Persistence Time: 7.69e+003 hr
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