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N-[3-(1H-Benzimidazol-2-yl)phenyl]-5-bromo-2-methoxybenzamide
COc1ccc(cc1C(=O)Nc2cccc(c2)c3[nH]c4ccccc4n3)Br
InChI=1S/C21H16BrN3O2/c1-27-19-10-9-14(22)12-16(19)21(26)23-15-6-4-5-13(11-15)20-24-17-7-2-3-8-18(17)25-20/h2-12H,1H3,(H,23,26)(H,24,25)
RQQCHOJQGKVOEP-UHFFFAOYSA-N
CSID:4503388, http://www.chemspider.com/Chemical-Structure.4503388.html (accessed 14:08, Jun 16, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.23 (Adapted Stein & Brown method) Melting Pt (deg C): 295.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-016 (Modified Grain method) Subcooled liquid VP: 6.37E-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): 0.2258 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.506E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -14.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7782 Biowin2 (Non-Linear Model) : 0.5681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0176 (months ) Biowin4 (Primary Survey Model) : 3.3675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0353 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6831 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): 8.49E-011 Pa (6.37E-013 mm Hg) Log Koa (Koawin est ): 18.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E+004 Octanol/air (Koa) model: 1.91E+006 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 = 90.5593 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.417 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 : 1.053E+004 Log Koc: 4.023 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 = 2.901 (BCF = 795.8) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 1.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.021E+012 hours (3.342E+011 days) Half-Life from Model Lake : 8.75E+013 hours (3.646E+012 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.0019 2.83 1000 Water 7.33 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 11 1.3e+004 0 Persistence Time: 3.14e+003 hr
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