Try beta.chemspider
3,6-Difluoro-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-9H-xanthene-9-carboxamide
C1=CC2=C(C=C1F)OC3=C(C2C(=O)NC4=NC=C(O4)C(F)(F)F)C=CC(=C3)F
InChI=1S/C18H9F5N2O3/c19-8-1-3-10-12(5-8)27-13-6-9(20)2-4-11(13)15(10)16(26)25-17-24-7-14(28-17)18(21,22)23/h1-7,15H,(H,24,25,26)
ANKWWUIKGZKWNU-UHFFFAOYSA-N
CSID:8062682, http://www.chemspider.com/Chemical-Structure.8062682.html (accessed 06:41, Jun 13, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.63 (Adapted Stein & Brown method) Melting Pt (deg C): 199.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-009 (Modified Grain method) Subcooled liquid VP: 1.34E-007 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): 0.792 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.264E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -10.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3748 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2164 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2291 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0163 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2374 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): 1.79E-005 Pa (1.34E-007 mm Hg) Log Koa (Koawin est ): 14.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.168 Octanol/air (Koa) model: 49.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.931 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.8927 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.011499 E-17 cm3/molecule-sec Half-Life = 0.191 Days (at 7E11 mol/cm3) Half-Life = 4.575 Hrs Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.599E+005 Log Koc: 5.204 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 = 2.555 (BCF = 359.1) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 2.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.658E+008 hours (2.357E+007 days) Half-Life from Model Lake : 6.172E+009 hours (2.572E+008 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 3.29e-005 1.29 1000 Water 3.84 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 8.29e+003 hr
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