Try beta.chemspider
2-{[5-(4-Bromophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CCn1c(nnc1SCC(=O)Nc2nc(cs2)C)c3ccc(cc3)Br
InChI=1S/C16H16BrN5OS2/c1-3-22-14(11-4-6-12(17)7-5-11)20-21-16(22)25-9-13(23)19-15-18-10(2)8-24-15/h4-8H,3,9H2,1-2H3,(H,18,19,23)
RFBZVDYUUIYNBO-UHFFFAOYSA-N
CSID:3166560, http://www.chemspider.com/Chemical-Structure.3166560.html (accessed 15:38, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.82 (Adapted Stein & Brown method) Melting Pt (deg C): 259.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-013 (Modified Grain method) Subcooled liquid VP: 7.45E-011 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): 0.1932 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.120E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -15.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6933 Biowin2 (Non-Linear Model) : 0.1644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9654 (months ) Biowin4 (Primary Survey Model) : 3.1987 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1168 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6083 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): 9.93E-009 Pa (7.45E-011 mm Hg) Log Koa (Koawin est ): 20.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 302 Octanol/air (Koa) model: 1.03E+008 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 = 9.6840 E-12 cm3/molecule-sec Half-Life = 1.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.254 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 : 2.813E+005 Log Koc: 5.449 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 = 2.871 (BCF = 742.9) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 2.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.826E+014 hours (2.011E+013 days) Half-Life from Model Lake : 5.265E+015 hours (2.194E+014 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 2.31e-007 26.5 1000 Water 7.34 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 10 1.3e+004 0 Persistence Time: 3.18e+003 hr
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