N-(2-Benzoyl-4-methylphenyl)-5-(1-piperidinylcarbonyl)-1H-imidazole-4-carboxamide
Cc1ccc(c(c1)C(=O)c2ccccc2)NC(=O)c3c([nH]cn3)C(=O)N4CCCCC4
InChI=1S/C24H24N4O3/c1-16-10-11-19(18(14-16)22(29)17-8-4-2-5-9-17)27-23(30)20-21(26-15-25-20)24(31)28-12-6-3-7-13-28/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H,25,26)(H,27,30)
QXPBMTMASAVULQ-UHFFFAOYSA-N
CSID:485831, http://www.chemspider.com/Chemical-Structure.485831.html (accessed 21:33, Apr 19, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.57 (Adapted Stein & Brown method) Melting Pt (deg C): 314.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-017 (Modified Grain method) Subcooled liquid VP: 5.64E-014 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): 0.2809 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.184E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -16.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1592 Biowin2 (Non-Linear Model) : 0.9879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0951 (months ) Biowin4 (Primary Survey Model) : 3.5719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0582 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3041 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): 7.52E-012 Pa (5.64E-014 mm Hg) Log Koa (Koawin est ): 20.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.99E+005 Octanol/air (Koa) model: 2.22E+008 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 = 74.3641 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.726 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 : 962 Log Koc: 2.983 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 = 2.008 (BCF = 101.9) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.086E+015 hours (4.526E+013 days) Half-Life from Model Lake : 1.185E+016 hours (4.937E+014 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.000186 3.45 1000 Water 7.42 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 9.45 1.3e+004 0 Persistence Time: 3.15e+003 hr
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