2-(2-Fluorophenyl)-5-(hydroxymethyl)-N-(3-phenylpropyl)-2H-1,2,3-triazole-4-carboxamide
c1ccc(cc1)CCCNC(=O)c2c(nn(n2)c3ccccc3F)CO
InChI=1S/C19H19FN4O2/c20-15-10-4-5-11-17(15)24-22-16(13-25)18(23-24)19(26)21-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,25H,6,9,12-13H2,(H,21,26)
RFSPICDDBFHQDO-UHFFFAOYSA-N
CSID:13143574, http://www.chemspider.com/Chemical-Structure.13143574.html (accessed 12:42, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.45 (Adapted Stein & Brown method) Melting Pt (deg C): 239.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-014 (Modified Grain method) Subcooled liquid VP: 2.94E-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): 5.093 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 942.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.282E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -17.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3205 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0620 (months ) Biowin4 (Primary Survey Model) : 3.6211 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0244 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3169 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): 3.92E-010 Pa (2.94E-012 mm Hg) Log Koa (Koawin est ): 21.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+003 Octanol/air (Koa) model: 6.92E+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 = 22.8710 E-12 cm3/molecule-sec Half-Life = 0.468 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.612 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 : 3.351E+004 Log Koc: 4.525 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 = 1.408 (BCF = 25.57) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 3.3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.34E+016 hours (1.392E+015 days) Half-Life from Model Lake : 3.644E+017 hours (1.518E+016 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 7.62e-008 11.2 1000 Water 9.06 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.955 1.3e+004 0 Persistence Time: 2.85e+003 hr
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