N-(4-Chlorophenyl)-2-{[1-(3-nitrobenzoyl)-5-phenyl-1H-imidazol-2-yl]sulfanyl}acetamide
c1ccc(cc1)c2cnc(n2C(=O)c3cccc(c3)[N+](=O)[O-])SCC(=O)Nc4ccc(cc4)Cl
InChI=1S/C24H17ClN4O4S/c25-18-9-11-19(12-10-18)27-22(30)15-34-24-26-14-21(16-5-2-1-3-6-16)28(24)23(31)17-7-4-8-20(13-17)29(32)33/h1-14H,15H2,(H,27,30)
WJILMMKVZSGLLM-UHFFFAOYSA-N
CSID:2386934, http://www.chemspider.com/Chemical-Structure.2386934.html (accessed 00:24, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 751.24 (Adapted Stein & Brown method) Melting Pt (deg C): 329.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-018 (Modified Grain method) Subcooled liquid VP: 6.95E-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): 0.01274 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.247E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -17.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3636 Biowin2 (Non-Linear Model) : 0.0176 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7014 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0731 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6447 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4400 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): 9.27E-013 Pa (6.95E-015 mm Hg) Log Koa (Koawin est ): 22.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24E+006 Octanol/air (Koa) model: 4.74E+009 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 = 51.1085 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.511 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 : 9.301E+004 Log Koc: 4.969 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 = 3.272 (BCF = 1870) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 1.83E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.103E+015 hours (2.96E+014 days) Half-Life from Model Lake : 7.749E+016 hours (3.229E+015 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 8.89e-005 5.02 1000 Water 2.62 4.32e+003 1000 Soil 79.3 8.64e+003 1000 Sediment 18 3.89e+004 0 Persistence Time: 9.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight