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- Double-bond stereo
2-[(2E)-3-(4-Fluorophenyl)-2-propenoyl]benzoic acid
c1ccc(c(c1)C(=O)/C=C/c2ccc(cc2)F)C(=O)O
InChI=1S/C16H11FO3/c17-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)16(19)20/h1-10H,(H,19,20)/b10-7+
NWLQESXZMGZYJG-JXMROGBWSA-N
CSID:4665408, http://www.chemspider.com/Chemical-Structure.4665408.html (accessed 21:40, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.46 (Adapted Stein & Brown method) Melting Pt (deg C): 157.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-007 (Modified Grain method) Subcooled liquid VP: 4.37E-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): 22.88 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.000E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -9.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0074 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2604 (weeks-months) Biowin4 (Primary Survey Model) : 3.4568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4983 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2007 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): 0.000583 Pa (4.37E-006 mm Hg) Log Koa (Koawin est ): 13.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00515 Octanol/air (Koa) model: 2.77 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.157 Mackay model : 0.292 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.0412 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 25.7012 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.571 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.994 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): 0.224 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 519.9 Log Koc: 2.716 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 = 0.500 (BCF = 3.162) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 5.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.769E+008 hours (7.372E+006 days) Half-Life from Model Lake : 1.93E+009 hours (8.042E+007 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 4.98e-005 7.82 1000 Water 11.8 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.674 8.1e+003 0 Persistence Time: 1.83e+003 hr
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