Try beta.chemspider
- Double-bond stereo
2-{(E)-2-[3-(Trifluoromethyl)phenyl]vinyl}-1,3-benzoxazole
c1ccc2c(c1)nc(o2)/C=C/c3cccc(c3)C(F)(F)F
InChI=1S/C16H10F3NO/c17-16(18,19)12-5-3-4-11(10-12)8-9-15-20-13-6-1-2-7-14(13)21-15/h1-10H/b9-8+
DKDUEHPEQGDUGI-CMDGGOBGSA-N
CSID:4734436, http://www.chemspider.com/Chemical-Structure.4734436.html (accessed 01:27, Jul 6, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.03 (Adapted Stein & Brown method) Melting Pt (deg C): 122.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-006 (Modified Grain method) Subcooled liquid VP: 8.99E-005 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): 0.501 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.091675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.240E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -5.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0894 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0470 (months ) Biowin4 (Primary Survey Model) : 3.1560 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0181 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0744 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): 0.012 Pa (8.99E-005 mm Hg) Log Koa (Koawin est ): 10.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00025 Octanol/air (Koa) model: 0.00711 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00896 Mackay model : 0.0196 Octanol/air (Koa) model: 0.363 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.2299 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.8299 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.968 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.762 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.949E+005 Log Koc: 5.952 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 = 3.314 (BCF = 2060) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 1.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7270 hours (302.9 days) Half-Life from Model Lake : 7.945E+004 hours (3311 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.0256 1.4 1000 Water 7.35 1.44e+003 1000 Soil 57.5 2.88e+003 1000 Sediment 35.2 1.3e+004 0 Persistence Time: 2.49e+003 hr
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