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2-[(1-Methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
Cn1c2ccccc2nc1SCC(=O)Nc3cccc(c3)[N+](=O)[O-]
InChI=1S/C16H14N4O3S/c1-19-14-8-3-2-7-13(14)18-16(19)24-10-15(21)17-11-5-4-6-12(9-11)20(22)23/h2-9H,10H2,1H3,(H,17,21)
CHILHFIBGZGEEQ-UHFFFAOYSA-N
CSID:630057, http://www.chemspider.com/Chemical-Structure.630057.html (accessed 07:33, Apr 29, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.39 (Adapted Stein & Brown method) Melting Pt (deg C): 258.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-013 (Modified Grain method) Subcooled liquid VP: 8.12E-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): 1.841 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.579E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -14.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4897 Biowin2 (Non-Linear Model) : 0.1584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2188 (months ) Biowin4 (Primary Survey Model) : 3.4508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2518 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7629 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): 1.08E-008 Pa (8.12E-011 mm Hg) Log Koa (Koawin est ): 18.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 277 Octanol/air (Koa) model: 4.28E+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 = 206.6848 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 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 : 3762 Log Koc: 3.575 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 = 2.170 (BCF = 147.9) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 7.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.437E+013 hours (5.987E+011 days) Half-Life from Model Lake : 1.567E+014 hours (6.531E+012 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 6.92e-006 1.24 1000 Water 8.84 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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