Try beta.chemspider
- Double-bond stereo
4-(1,3,4-Oxadiazol-2-yl)phenyl (2E)-3-[3-(trifluoromethyl)phenyl]acrylate
FC(F)(F)c1cccc(c1)\C=C\C(=O)Oc3ccc(c2nnco2)cc3
InChI=1S/C18H11F3N2O3/c19-18(20,21)14-3-1-2-12(10-14)4-9-16(24)26-15-7-5-13(6-8-15)17-23-22-11-25-17/h1-11H/b9-4+
MHVYWAACZHNNOO-RUDMXATFSA-N
CSID:7185399, http://www.chemspider.com/Chemical-Structure.7185399.html (accessed 23:54, Jun 5, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.93 (Adapted Stein & Brown method) Melting Pt (deg C): 188.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-009 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 9.164 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.932E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -7.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2298 Biowin2 (Non-Linear Model) : 0.0242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0302 (months ) Biowin4 (Primary Survey Model) : 3.2825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1225 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0020 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): 5.24E-005 Pa (3.93E-007 mm Hg) Log Koa (Koawin est ): 10.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0573 Octanol/air (Koa) model: 0.0192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.674 Mackay model : 0.821 Octanol/air (Koa) model: 0.606 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.5455 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 32.2055 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.344 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.985 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.926E+004 Log Koc: 4.951 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.190E-001 L/mol-sec Kb Half-Life at pH 8: 67.435 days Kb Half-Life at pH 7: 1.846 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.795 (BCF = 62.43) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 5.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.047E+006 hours (8.528E+004 days) Half-Life from Model Lake : 2.233E+007 hours (9.303E+005 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.00959 6.52 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.452 1.3e+004 0 Persistence Time: 2.66e+003 hr
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