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N-{2-[(1,4,5-Triphenyl-1H-imidazol-2-yl)sulfanyl]ethyl}octanamide
CCCCCCCC(=O)NCCSc1nc(c(n1c2ccccc2)c3ccccc3)c4ccccc4
InChI=1S/C31H35N3OS/c1-2-3-4-5-15-22-28(35)32-23-24-36-31-33-29(25-16-9-6-10-17-25)30(26-18-11-7-12-19-26)34(31)27-20-13-8-14-21-27/h6-14,16-21H,2-5,15,22-24H2,1H3,(H,32,35)
IOJANJZSRBPNAC-UHFFFAOYSA-N
CSID:2762451, http://www.chemspider.com/Chemical-Structure.2762451.html (accessed 03:32, Jul 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) = 8.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 756.55 (Adapted Stein & Brown method) Melting Pt (deg C): 332.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-018 (Modified Grain method) Subcooled liquid VP: 4.99E-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): 4.948e-005 log Kow used: 8.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7431e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.171E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.40 (KowWin est) Log Kaw used: -15.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2135 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4095 (weeks-months) Biowin4 (Primary Survey Model) : 3.6188 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1229 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6981 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): 6.65E-013 Pa (4.99E-015 mm Hg) Log Koa (Koawin est ): 24.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.51E+006 Octanol/air (Koa) model: 2.65E+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 = 76.2303 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.684 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 : 1.494E+008 Log Koc: 8.174 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 = 1.389 (BCF = 24.51) log Kow used: 8.40 (estimated) Volatilization from Water: Henry LC: 5.68E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.3E+014 hours (9.582E+012 days) Half-Life from Model Lake : 2.509E+015 hours (1.045E+014 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00773 3.37 1000 Water 1.64 900 1000 Soil 38.3 1.8e+003 1000 Sediment 60.1 8.1e+003 0 Persistence Time: 3.9e+003 hr
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