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N-(1,2-Dihydro-5-acenaphthylenyl)-2-[(1-methyl-5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
Cn1c(cnc1SCC(=O)Nc2ccc3c4c2cccc4CC3)c5ccccc5
InChI=1S/C24H21N3OS/c1-27-21(16-6-3-2-4-7-16)14-25-24(27)29-15-22(28)26-20-13-12-18-11-10-17-8-5-9-19(20)23(17)18/h2-9,12-14H,10-11,15H2,1H3,(H,26,28)
YQSOMIDITJSIFI-UHFFFAOYSA-N
CSID:1113460, http://www.chemspider.com/Chemical-Structure.1113460.html (accessed 19:56, May 15, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.98 (Adapted Stein & Brown method) Melting Pt (deg C): 281.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.31E-015 (Modified Grain method) Subcooled liquid VP: 4.3E-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): 0.05397 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.146E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -11.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8956 Biowin2 (Non-Linear Model) : 0.8613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2841 (weeks-months) Biowin4 (Primary Survey Model) : 3.4817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1802 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7474 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): 5.73E-010 Pa (4.3E-012 mm Hg) Log Koa (Koawin est ): 17.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23E+003 Octanol/air (Koa) model: 3.09E+004 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 = 315.3142 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.424 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.705000 E-17 cm3/molecule-sec Half-Life = 0.107 Days (at 7E11 mol/cm3) Half-Life = 2.569 Hrs 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 : 1.143E+006 Log Koc: 6.058 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 = 3.589 (BCF = 3882) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 7.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.621E+010 hours (6.754E+008 days) Half-Life from Model Lake : 1.768E+011 hours (7.367E+009 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0132 0.618 1000 Water 6.52 900 1000 Soil 46 1.8e+003 1000 Sediment 47.5 8.1e+003 0 Persistence Time: 2.03e+003 hr
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