Try beta.chemspider
3-{[5-(6-Methyl-2-pyridinyl)-4-(6-quinoxalinyl)-1H-imidazol-2-yl]methyl}benzamide
Cc1cccc(n1)c2c(nc([nH]2)Cc3cccc(c3)C(=O)N)c4ccc5c(c4)nccn5
InChI=1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31)
RYKSGWSKILPDDY-UHFFFAOYSA-N
CSID:9850848, http://www.chemspider.com/Chemical-Structure.9850848.html (accessed 02:25, Apr 27, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 765.24 (Adapted Stein & Brown method) Melting Pt (deg C): 336.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-019 (Modified Grain method) Subcooled liquid VP: 2.9E-015 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): 5.469 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.528E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -20.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7123 Biowin2 (Non-Linear Model) : 0.3198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8519 (months ) Biowin4 (Primary Survey Model) : 3.2907 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3613 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7294 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): 3.87E-013 Pa (2.9E-015 mm Hg) Log Koa (Koawin est ): 23.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+006 Octanol/air (Koa) model: 1.14E+011 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 = 46.3880 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.767 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 : 5.872E+005 Log Koc: 5.769 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 = 1.663 (BCF = 46.02) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 6.19E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.94E+019 hours (8.081E+017 days) Half-Life from Model Lake : 2.116E+020 hours (8.816E+018 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 2.76e-007 5.53 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight