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N-{1-[2-(4-Morpholinyl)ethyl]-1H-benzimidazol-2-yl}-3-nitrobenzamide
c1ccc2c(c1)nc(n2CCN3CCOCC3)NC(=O)c4cccc(c4)[N+](=O)[O-]
InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)
QTCFYQHZJIIHBS-UHFFFAOYSA-N
CSID:10155802, http://www.chemspider.com/Chemical-Structure.10155802.html (accessed 15:43, Jun 4, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.38 (Adapted Stein & Brown method) Melting Pt (deg C): 281.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.69E-015 (Modified Grain method) Subcooled liquid VP: 3.95E-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): 18.44 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 439.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.605E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -17.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0882 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8381 (months ) Biowin4 (Primary Survey Model) : 3.0766 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3651 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4695 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): 5.27E-010 Pa (3.95E-012 mm Hg) Log Koa (Koawin est ): 20.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.7E+003 Octanol/air (Koa) model: 2.88E+007 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 = 352.8740 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.824 Min 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 : 4949 Log Koc: 3.695 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 = 0.976 (BCF = 9.46) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 3.16E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.684E+016 hours (1.535E+015 days) Half-Life from Model Lake : 4.019E+017 hours (1.675E+016 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 9.48e-008 0.727 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.0979 1.3e+004 0 Persistence Time: 2.07e+003 hr
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