- Double-bond stereo
(2E)-3-[(4-Bromo-2-chlorophenyl)amino]-1-(2-furyl)-2-propen-1-one
c1cc(oc1)C(=O)/C=C/Nc2ccc(cc2Cl)Br
InChI=1S/C13H9BrClNO2/c14-9-3-4-11(10(15)8-9)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H/b6-5+
ZLZGLHCHFWCSKR-AATRIKPKSA-N
CSID:1639959, http://www.chemspider.com/Chemical-Structure.1639959.html (accessed 19:07, Mar 28, 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): 382.64 (Adapted Stein & Brown method) Melting Pt (deg C): 139.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-006 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 10.75 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 279.96 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 : 1.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.156E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -8.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0724 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9774 (months ) Biowin4 (Primary Survey Model) : 2.9271 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0647 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9555 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): 0.00292 Pa (2.19E-005 mm Hg) Log Koa (Koawin est ): 11.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00103 Octanol/air (Koa) model: 0.0834 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0358 Mackay model : 0.0759 Octanol/air (Koa) model: 0.87 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.3332 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 53.9292 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.453 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.380 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1207 Log Koc: 3.082 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 = 1.076 (BCF = 11.9) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.846E+006 hours (2.436E+005 days) Half-Life from Model Lake : 6.377E+007 hours (2.657E+006 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 0.000911 4.83 1000 Water 9.43 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.631 1.3e+004 0 Persistence Time: 2.79e+003 hr
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