2-(2,3-Difluorophenyl)-2,3-di(1H-1,2,4-triazol-1-yl)-1-propanol
Fc1cccc(c1F)C(n2ncnc2)(Cn3ncnc3)CO
InChI=1S/C13H12F2N6O/c14-11-3-1-2-10(12(11)15)13(5-22,21-9-17-7-19-21)4-20-8-16-6-18-20/h1-3,6-9,22H,4-5H2
IQLLKUGXAFVKQY-UHFFFAOYSA-N
CSID:9453170, http://www.chemspider.com/Chemical-Structure.9453170.html (accessed 20:42, Apr 19, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.28 (Adapted Stein & Brown method) Melting Pt (deg C): 174.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-009 (Modified Grain method) Subcooled liquid VP: 5E-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): 335.5 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4699e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.682E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -11.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0434 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6563 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4088 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2208 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0186 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): 6.67E-006 Pa (5E-008 mm Hg) Log Koa (Koawin est ): 11.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.45 Octanol/air (Koa) model: 0.105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 0.893 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3260 E-12 cm3/molecule-sec Half-Life = 1.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.520 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.996E+004 Log Koc: 4.778 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 = 0.500 (BCF = 3.162) log Kow used: 0.25 (estimated) Volatilization from Water: Henry LC: 1.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.005E+010 hours (4.186E+008 days) Half-Life from Model Lake : 1.096E+011 hours (4.566E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2e-005 35 1000 Water 52.6 4.32e+003 1000 Soil 47.3 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.54e+003 hr
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