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N-[3-(1H-Benzimidazol-2-yl)phenyl]-3,5-dimethylbenzamide
Cc1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]c4ccccc4n3)C
InChI=1S/C22H19N3O/c1-14-10-15(2)12-17(11-14)22(26)23-18-7-5-6-16(13-18)21-24-19-8-3-4-9-20(19)25-21/h3-13H,1-2H3,(H,23,26)(H,24,25)
OQOSZPCXMBOSNQ-UHFFFAOYSA-N
CSID:839463, http://www.chemspider.com/Chemical-Structure.839463.html (accessed 20:24, Jun 17, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.08 (Adapted Stein & Brown method) Melting Pt (deg C): 281.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-015 (Modified Grain method) Subcooled liquid VP: 4.28E-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): 0.5553 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.064E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -12.498 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9045 Biowin2 (Non-Linear Model) : 0.8814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2408 (months ) Biowin4 (Primary Survey Model) : 3.4235 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0036 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5251 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): 5.71E-010 Pa (4.28E-012 mm Hg) Log Koa (Koawin est ): 17.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.26E+003 Octanol/air (Koa) model: 4.88E+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 = 89.9843 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.426 Hrs 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 : 2.348E+004 Log Koc: 4.371 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 = 2.996 (BCF = 991) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 7.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.392E+011 hours (5.801E+009 days) Half-Life from Model Lake : 1.519E+012 hours (6.329E+010 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.0108 2.85 1000 Water 7.43 1.44e+003 1000 Soil 78 2.88e+003 1000 Sediment 14.6 1.3e+004 0 Persistence Time: 2.98e+003 hr
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