Try beta.chemspider
3-(4-Fluorophenyl)-6-{[4-(2-methyl-2-propanyl)phenoxy]methyl}[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Fc4ccc(c1nnc2sc(nn12)COc3ccc(cc3)C(C)(C)C)cc4
InChI=1S/C20H19FN4OS/c1-20(2,3)14-6-10-16(11-7-14)26-12-17-24-25-18(22-23-19(25)27-17)13-4-8-15(21)9-5-13/h4-11H,12H2,1-3H3
UXKYOPUCPBPSCJ-UHFFFAOYSA-N
CSID:5643329, http://www.chemspider.com/Chemical-Structure.5643329.html (accessed 02:18, May 2, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.62 (Adapted Stein & Brown method) Melting Pt (deg C): 225.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-011 (Modified Grain method) Subcooled liquid VP: 5.45E-009 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): 0.06445 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.085715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.022E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -10.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2965 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6768 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2331 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1342 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3296 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): 7.27E-007 Pa (5.45E-009 mm Hg) Log Koa (Koawin est ): 15.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13 Octanol/air (Koa) model: 1.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.3101 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.713 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.471E+005 Log Koc: 5.873 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 = 3.614 (BCF = 4115) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 2.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.089E+008 hours (2.12E+007 days) Half-Life from Model Lake : 5.552E+009 hours (2.313E+008 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 0.000631 5.43 1000 Water 1.8 4.32e+003 1000 Soil 68.2 8.64e+003 1000 Sediment 30 3.89e+004 0 Persistence Time: 1.14e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight