Try beta.chemspider
1-{[2-(2,4-Dichlorophenyl)-5-(2,2,2-trifluoroethoxy)tetrahydro-2-furanyl]methyl}-1H-1,2,4-triazole
c1cc(c(cc1Cl)Cl)C2(CCC(O2)OCC(F)(F)F)Cn3cncn3
InChI=1S/C15H14Cl2F3N3O2/c16-10-1-2-11(12(17)5-10)14(6-23-9-21-8-22-23)4-3-13(25-14)24-7-15(18,19)20/h1-2,5,8-9,13H,3-4,6-7H2
ULCWZQJLFZEXCS-UHFFFAOYSA-N
CSID:163982, http://www.chemspider.com/Chemical-Structure.163982.html (accessed 06:50, Jun 3, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.06 (Adapted Stein & Brown method) Melting Pt (deg C): 167.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-007 (Modified Grain method) Subcooled liquid VP: 6.62E-006 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): 1.705 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8746 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.818E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -7.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2050 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1680 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4981 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1397 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4429 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): 0.000883 Pa (6.62E-006 mm Hg) Log Koa (Koawin est ): 11.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0034 Octanol/air (Koa) model: 0.0308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.109 Mackay model : 0.214 Octanol/air (Koa) model: 0.711 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3956 E-12 cm3/molecule-sec Half-Life = 0.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.337 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.264E+004 Log Koc: 4.355 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 = 2.255 (BCF = 180.1) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.633E+005 hours (3.597E+004 days) Half-Life from Model Lake : 9.417E+006 hours (3.924E+005 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.00261 16.7 1000 Water 4.28 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.19 3.89e+004 0 Persistence Time: 7.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight