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- Double-bond stereo
(2Z)-2-(4-Fluorobenzylidene)-6-methoxy-1-benzofuran-3(2H)-one
COc1ccc2c(c1)O/C(=C\c3ccc(cc3)F)/C2=O
InChI=1S/C16H11FO3/c1-19-12-6-7-13-14(9-12)20-15(16(13)18)8-10-2-4-11(17)5-3-10/h2-9H,1H3/b15-8-
UDOJHQCINYEDFT-NVNXTCNLSA-N
CSID:1522479, http://www.chemspider.com/Chemical-Structure.1522479.html (accessed 11:41, May 4, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.79 (Adapted Stein & Brown method) Melting Pt (deg C): 140.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-006 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 10.57 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6401 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.517E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -6.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0795 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0563 (months ) Biowin4 (Primary Survey Model) : 3.6033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4978 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0209 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): 0.00323 Pa (2.42E-005 mm Hg) Log Koa (Koawin est ): 9.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00093 Octanol/air (Koa) model: 0.00209 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0325 Mackay model : 0.0692 Octanol/air (Koa) model: 0.143 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.2446 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.0509 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1701 Log Koc: 3.231 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 = 1.378 (BCF = 23.87) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 1.77E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.438E+004 hours (2266 days) Half-Life from Model Lake : 5.934E+005 hours (2.472E+004 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.0179 0.78 1000 Water 12.8 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 2.29 1.3e+004 0 Persistence Time: 1.79e+003 hr
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