1-(4-Bromophenyl)-2-({4-ethyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone
CCn1c(nnc1SCC(=O)c2ccc(cc2)Br)COc3ccccc3C
InChI=1S/C20H20BrN3O2S/c1-3-24-19(12-26-18-7-5-4-6-14(18)2)22-23-20(24)27-13-17(25)15-8-10-16(21)11-9-15/h4-11H,3,12-13H2,1-2H3
DOJOBGUQWFSJGM-UHFFFAOYSA-N
CSID:1043917, http://www.chemspider.com/Chemical-Structure.1043917.html (accessed 09:06, Mar 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.67 (Adapted Stein & Brown method) Melting Pt (deg C): 224.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-011 (Modified Grain method) Subcooled liquid VP: 6.49E-009 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): 0.03243 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32095 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.657E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -10.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6181 Biowin2 (Non-Linear Model) : 0.0669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9213 (months ) Biowin4 (Primary Survey Model) : 3.0366 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0147 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5479 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): 8.65E-007 Pa (6.49E-009 mm Hg) Log Koa (Koawin est ): 16.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47 Octanol/air (Koa) model: 5.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.9784 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.867E+005 Log Koc: 5.687 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 = 2.684 (BCF = 483.5) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 3.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.504E+009 hours (1.46E+008 days) Half-Life from Model Lake : 3.823E+010 hours (1.593E+009 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.000228 6.42 1000 Water 4.1 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 34.4 1.3e+004 0 Persistence Time: 4.27e+003 hr
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