- Double-bond stereo
(4Z)-2-(2-Fluorophenyl)-4-(3-pyridinylmethylene)-1,3-oxazol-5(4H)-one
c1ccc(c(c1)C2=N/C(=C\c3cccnc3)/C(=O)O2)F
InChI=1S/C15H9FN2O2/c16-12-6-2-1-5-11(12)14-18-13(15(19)20-14)8-10-4-3-7-17-9-10/h1-9H/b13-8-
QQXOJWTVEKYXDQ-JYRVWZFOSA-N
CSID:4657207, http://www.chemspider.com/Chemical-Structure.4657207.html (accessed 03:22, Apr 20, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.32 (Adapted Stein & Brown method) Melting Pt (deg C): 160.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-007 (Modified Grain method) Subcooled liquid VP: 3.14E-006 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): 137.2 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 171.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.293E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -7.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1705 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1255 (months ) Biowin4 (Primary Survey Model) : 3.6844 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3137 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8120 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): 0.000419 Pa (3.14E-006 mm Hg) Log Koa (Koawin est ): 10.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00717 Octanol/air (Koa) model: 0.00407 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.206 Mackay model : 0.364 Octanol/air (Koa) model: 0.246 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.5269 E-12 cm3/molecule-sec Half-Life = 0.497 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.962 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.285 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.104E+004 Log Koc: 4.492 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 = 1.224 (BCF = 16.76) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 4.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.058E+006 hours (8.574E+004 days) Half-Life from Model Lake : 2.245E+007 hours (9.354E+005 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 0.00348 6.24 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.34e+003 hr
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