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N-(2-{2-[4-(4-Fluorophenyl)-1-piperazinyl]ethyl}-1-methyl-1H-benzimidazol-5-yl)-4-methoxybenzamide
Cn1c2ccc(cc2nc1CCN3CCN(CC3)c4ccc(cc4)F)NC(=O)c5ccc(cc5)OC
InChI=1S/C28H30FN5O2/c1-32-26-12-7-22(30-28(35)20-3-10-24(36-2)11-4-20)19-25(26)31-27(32)13-14-33-15-17-34(18-16-33)23-8-5-21(29)6-9-23/h3-12,19H,13-18H2,1-2H3,(H,30,35)
SSSIBTAUVURSSO-UHFFFAOYSA-N
CSID:4073408, http://www.chemspider.com/Chemical-Structure.4073408.html (accessed 08:29, May 22, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.25 (Adapted Stein & Brown method) Melting Pt (deg C): 309.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-017 (Modified Grain method) Subcooled liquid VP: 1E-013 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): 0.1577 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15872 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 : 6.05E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.604E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -17.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3084 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0180 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7958 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4050 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4882 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): 1.33E-011 Pa (1E-013 mm Hg) Log Koa (Koawin est ): 21.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+005 Octanol/air (Koa) model: 2.38E+009 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 = 304.9277 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.256 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 : 5.247E+005 Log Koc: 5.720 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 = 2.669 (BCF = 466.6) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 6.05E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.137E+016 hours (8.904E+014 days) Half-Life from Model Lake : 2.331E+017 hours (9.713E+015 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 2.09e-006 0.842 1000 Water 3.69 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 4.19 3.89e+004 0 Persistence Time: 8.45e+003 hr
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