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2-[(5-Methyl-4-phenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
Cc1c(nc([nH]1)SCC(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-])c4ccccc4
InChI=1S/C19H15N5O3S2/c1-11-17(12-5-3-2-4-6-12)23-18(20-11)28-10-16(25)22-19-21-14-8-7-13(24(26)27)9-15(14)29-19/h2-9H,10H2,1H3,(H,20,23)(H,21,22,25)
RTDPAKSSGIMRKH-UHFFFAOYSA-N
CSID:17525153, http://www.chemspider.com/Chemical-Structure.17525153.html (accessed 12:00, Apr 30, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 747.18 (Adapted Stein & Brown method) Melting Pt (deg C): 328.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-018 (Modified Grain method) Subcooled liquid VP: 8.95E-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): 0.1205 log Kow used: 4.52 (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 : 2.13E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.548E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -20.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6333 Biowin2 (Non-Linear Model) : 0.3870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9845 (months ) Biowin4 (Primary Survey Model) : 3.2687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4550 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8369 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): 1.19E-012 Pa (8.95E-015 mm Hg) Log Koa (Koawin est ): 24.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51E+006 Octanol/air (Koa) model: 9.33E+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 = 46.3224 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.771 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 : 4.517E+005 Log Koc: 5.655 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 = 2.783 (BCF = 606.4) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 2.13E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.663E+018 hours (2.36E+017 days) Half-Life from Model Lake : 6.178E+019 hours (2.574E+018 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 2.54e-007 5.54 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.89 1.3e+004 0 Persistence Time: 3.1e+003 hr
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