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2-[(5-Cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
Cc1cccc(c1NC(=O)CSc2nnc(n2C)C3CC3)C
InChI=1S/C16H20N4OS/c1-10-5-4-6-11(2)14(10)17-13(21)9-22-16-19-18-15(20(16)3)12-7-8-12/h4-6,12H,7-9H2,1-3H3,(H,17,21)
SLINNENDNJYSOQ-UHFFFAOYSA-N
CSID:2466105, http://www.chemspider.com/Chemical-Structure.2466105.html (accessed 15:23, Jul 6, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.51 (Adapted Stein & Brown method) Melting Pt (deg C): 210.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-010 (Modified Grain method) Subcooled liquid VP: 3.36E-008 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): 70.73 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.096E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -11.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9711 Biowin2 (Non-Linear Model) : 0.9497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2212 (months ) Biowin4 (Primary Survey Model) : 3.3911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0845 Biowin6 (MITI Non-Linear Model): 0.0275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1366 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): 4.48E-006 Pa (3.36E-008 mm Hg) Log Koa (Koawin est ): 13.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.67 Octanol/air (Koa) model: 23.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.7458 E-12 cm3/molecule-sec Half-Life = 0.432 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.187 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.46E+004 Log Koc: 4.649 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 = 1.232 (BCF = 17.07) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 8.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.252E+010 hours (5.216E+008 days) Half-Life from Model Lake : 1.366E+011 hours (5.69E+009 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 1.8e-005 10.4 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.38e+003 hr
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