- Double-bond stereo
(2E)-1-(4-Bromophenyl)-3-(5-nitro-2-furyl)-2-propen-1-one
c1cc(ccc1C(=O)/C=C/c2ccc(o2)[N+](=O)[O-])Br
InChI=1S/C13H8BrNO4/c14-10-3-1-9(2-4-10)12(16)7-5-11-6-8-13(19-11)15(17)18/h1-8H/b7-5+
KFHJWWYSIYEQTP-FNORWQNLSA-N
CSID:4502863, http://www.chemspider.com/Chemical-Structure.4502863.html (accessed 21:50, Apr 17, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.93 (Adapted Stein & Brown method) Melting Pt (deg C): 158.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-007 (Modified Grain method) Subcooled liquid VP: 9.33E-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): 2.396 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.058E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -7.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1856 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1593 (months ) Biowin4 (Primary Survey Model) : 3.0989 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0875 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4895 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): 0.00124 Pa (9.33E-006 mm Hg) Log Koa (Koawin est ): 11.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00241 Octanol/air (Koa) model: 0.0889 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0801 Mackay model : 0.162 Octanol/air (Koa) model: 0.877 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.6177 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 28.2777 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.010 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.539 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3636 Log Koc: 3.561 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 = 1.336 (BCF = 21.67) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 3.63E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.895E+006 hours (1.206E+005 days) Half-Life from Model Lake : 3.158E+007 hours (1.316E+006 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.00189 7.25 1000 Water 8.89 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.37 1.3e+004 0 Persistence Time: 2.85e+003 hr
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