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N-(4-Acetylphenyl)-2-[(5-cyclohexyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)C4CCCCC4
InChI=1S/C24H26N4O2S/c1-17(29)18-12-14-20(15-13-18)25-22(30)16-31-24-27-26-23(19-8-4-2-5-9-19)28(24)21-10-6-3-7-11-21/h3,6-7,10-15,19H,2,4-5,8-9,16H2,1H3,(H,25,30)
GNMQXMTUYHIOJL-UHFFFAOYSA-N
CSID:861150, http://www.chemspider.com/Chemical-Structure.861150.html (accessed 23:34, May 29, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.77 (Adapted Stein & Brown method) Melting Pt (deg C): 276.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-014 (Modified Grain method) Subcooled liquid VP: 8E-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): 0.1196 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.454E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -17.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9404 Biowin2 (Non-Linear Model) : 0.8104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1093 (months ) Biowin4 (Primary Survey Model) : 3.3403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1236 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4994 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): 1.07E-009 Pa (8E-012 mm Hg) Log Koa (Koawin est ): 22.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+003 Octanol/air (Koa) model: 9.84E+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 = 30.3723 E-12 cm3/molecule-sec Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.226 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 : 6.667E+005 Log Koc: 5.824 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 = 2.240 (BCF = 173.9) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 4.96E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.461E+016 hours (1.025E+015 days) Half-Life from Model Lake : 2.684E+017 hours (1.118E+016 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 4.32e-008 8.45 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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