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N-[2-(1-Cyclohexen-1-yl)ethyl]-2-{[2-(4-methylphenyl)-4-(phenylsulfonyl)-1H-imidazol-5-yl]sulfanyl}acetamide
Cc1ccc(cc1)c2[nH]c(c(n2)S(=O)(=O)c3ccccc3)SCC(=O)NCCC4=CCCCC4
InChI=1S/C26H29N3O3S2/c1-19-12-14-21(15-13-19)24-28-25(26(29-24)34(31,32)22-10-6-3-7-11-22)33-18-23(30)27-17-16-20-8-4-2-5-9-20/h3,6-8,10-15H,2,4-5,9,16-18H2,1H3,(H,27,30)(H,28,29)
OPPGEEDGVYBYEX-UHFFFAOYSA-N
CSID:20321560, http://www.chemspider.com/Chemical-Structure.20321560.html (accessed 07:43, Jul 7, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 793.53 (Adapted Stein & Brown method) Melting Pt (deg C): 349.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.62E-020 (Modified Grain method) Subcooled liquid VP: 4.91E-016 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): 0.01082 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.799E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -16.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9045 Biowin2 (Non-Linear Model) : 0.7384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9968 (months ) Biowin4 (Primary Survey Model) : 3.2744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2870 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2199 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): 6.55E-014 Pa (4.91E-016 mm Hg) Log Koa (Koawin est ): 22.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.58E+007 Octanol/air (Koa) model: 6.04E+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 = 149.5519 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.858 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 2.917E+006 Log Koc: 6.465 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 = 3.672 (BCF = 4695) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 4.76E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.738E+015 hours (1.141E+014 days) Half-Life from Model Lake : 2.987E+016 hours (1.245E+015 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.00367 0.466 1000 Water 3.91 1.44e+003 1000 Soil 49.5 2.88e+003 1000 Sediment 46.6 1.3e+004 0 Persistence Time: 3.76e+003 hr
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