Try beta.chemspider
1-[1-(2,4-Difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethanone
Cc1c(nnn1c2ccc(cc2F)F)C(=O)C
InChI=1S/C11H9F2N3O/c1-6-11(7(2)17)14-15-16(6)10-4-3-8(12)5-9(10)13/h3-5H,1-2H3
ONRUHMZGNYVFAX-UHFFFAOYSA-N
CSID:2084027, http://www.chemspider.com/Chemical-Structure.2084027.html (accessed 16:12, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.71 (Adapted Stein & Brown method) Melting Pt (deg C): 120.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-005 (Modified Grain method) Subcooled liquid VP: 0.000376 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): 797.2 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.672E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -9.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9239 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7638 (months ) Biowin4 (Primary Survey Model) : 3.4417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2255 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2934 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): 0.0501 Pa (0.000376 mm Hg) Log Koa (Koawin est ): 11.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98E-005 Octanol/air (Koa) model: 0.026 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00216 Mackay model : 0.00476 Octanol/air (Koa) model: 0.675 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5236 E-12 cm3/molecule-sec Half-Life = 4.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.860 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00346 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4276 Log Koc: 3.631 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 = -0.149 (BCF = 0.7095) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 1.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.052E+007 hours (2.522E+006 days) Half-Life from Model Lake : 6.602E+008 hours (2.751E+007 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.000118 102 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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