Try beta.chemspider
- 1 of 1 defined stereocentres
4-(4-Fluorophenyl)-7-[({5-[(2S)-1,1,1-trifluoro-2-hydroxy-2-butanyl]-1,3,4-oxadiazol-2-yl}amino)methyl]-2H-chromen-2-one
CC[C@](c1nnc(o1)NCc2ccc3c(cc(=O)oc3c2)c4ccc(cc4)F)(C(F)(F)F)O
InChI=1S/C22H17F4N3O4/c1-2-21(31,22(24,25)26)19-28-29-20(33-19)27-11-12-3-8-15-16(10-18(30)32-17(15)9-12)13-4-6-14(23)7-5-13/h3-10,31H,2,11H2,1H3,(H,27,29)/t21-/m0/s1
MAOIDRRXRLYJNV-NRFANRHFSA-N
CSID:10030641, http://www.chemspider.com/Chemical-Structure.10030641.html (accessed 23:19, Jun 15, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.64 (Adapted Stein & Brown method) Melting Pt (deg C): 245.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.4E-015 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 6.46 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.097E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -13.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0470 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0484 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8854 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1864 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3075 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): 1.76E-010 Pa (1.32E-012 mm Hg) Log Koa (Koawin est ): 16.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+004 Octanol/air (Koa) model: 6.22E+003 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 = 217.3729 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.985001 E-17 cm3/molecule-sec Half-Life = 0.076 Days (at 7E11 mol/cm3) Half-Life = 1.835 Hrs 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 : 1.019E+004 Log Koc: 4.008 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 = 1.354 (BCF = 22.6) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 4.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.795E+012 hours (1.164E+011 days) Half-Life from Model Lake : 3.049E+013 hours (1.27E+012 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.00114 0.719 1000 Water 10.2 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 0.131 3.89e+004 0 Persistence Time: 4.96e+003 hr
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