Try beta.chemspider
2-{5-Amino-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-N-(2,6-dimethylphenyl)acetamide
Cc1cccc(c1NC(=O)Cn2c(c(nn2)c3nc(no3)c4ccc(cc4)F)N)C
InChI=1S/C20H18FN7O2/c1-11-4-3-5-12(2)16(11)23-15(29)10-28-18(22)17(25-27-28)20-24-19(26-30-20)13-6-8-14(21)9-7-13/h3-9H,10,22H2,1-2H3,(H,23,29)
WNHZEJXWUJWJAU-UHFFFAOYSA-N
CSID:18473975, http://www.chemspider.com/Chemical-Structure.18473975.html (accessed 00:23, Jul 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.96 (Adapted Stein & Brown method) Melting Pt (deg C): 278.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.16E-015 (Modified Grain method) Subcooled liquid VP: 5.84E-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): 190.1 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.583E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -17.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1707 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5530 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2334 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3237 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3952 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): 7.79E-010 Pa (5.84E-012 mm Hg) Log Koa (Koawin est ): 19.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.85E+003 Octanol/air (Koa) model: 3.97E+006 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 = 25.4760 E-12 cm3/molecule-sec Half-Life = 0.420 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.038 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 : 5.456E+005 Log Koc: 5.737 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 = 0.347 (BCF = 2.223) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 3.46E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.415E+016 hours (1.423E+015 days) Half-Life from Model Lake : 3.726E+017 hours (1.552E+016 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 7.43e-008 10.1 1000 Water 40.7 4.32e+003 1000 Soil 59.2 8.64e+003 1000 Sediment 0.0991 3.89e+004 0 Persistence Time: 1.92e+003 hr
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