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N-(1-Benzyl-1H-benzimidazol-2-yl)-4-bromo-1-methyl-1H-pyrazole-3-carboxamide
Cn1cc(c(n1)C(=O)Nc2nc3ccccc3n2Cc4ccccc4)Br
InChI=1S/C19H16BrN5O/c1-24-12-14(20)17(23-24)18(26)22-19-21-15-9-5-6-10-16(15)25(19)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,21,22,26)
KJCJQDWLNATIKS-UHFFFAOYSA-N
CSID:865521, http://www.chemspider.com/Chemical-Structure.865521.html (accessed 08:30, May 14, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.44 (Adapted Stein & Brown method) Melting Pt (deg C): 268.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-014 (Modified Grain method) Subcooled liquid VP: 2.15E-011 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): 0.1722 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6653 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.414E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -13.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7801 Biowin2 (Non-Linear Model) : 0.4988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1243 (months ) Biowin4 (Primary Survey Model) : 3.3126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1881 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5548 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): 2.87E-009 Pa (2.15E-011 mm Hg) Log Koa (Koawin est ): 18.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+003 Octanol/air (Koa) model: 5.71E+005 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 = 226.5737 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 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 : 1.587E+004 Log Koc: 4.201 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 = 3.074 (BCF = 1187) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 8.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.422E+012 hours (5.925E+010 days) Half-Life from Model Lake : 1.551E+013 hours (6.463E+011 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.000257 1.13 1000 Water 6.56 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 16.1 1.3e+004 0 Persistence Time: 3.37e+003 hr
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