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- Double-bond stereo
(E)-3-(5-bromo-2-methoxy-phenyl)-N-(5-bromo-6-methyl-2-pyridyl)prop-2-enamide
O=C(Nc1nc(c(Br)cc1)C)\C=C\c2cc(Br)ccc2OC
InChI=1S/C16H14Br2N2O2/c1-10-13(18)5-7-15(19-10)20-16(21)8-3-11-9-12(17)4-6-14(11)22-2/h3-9H,1-2H3,(H,19,20,21)/b8-3+
YUSBSSIERUKALF-FPYGCLRLSA-N
CSID:4819079, http://www.chemspider.com/Chemical-Structure.4819079.html (accessed 15:42, Jul 6, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.36 (Adapted Stein & Brown method) Melting Pt (deg C): 216.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-010 (Modified Grain method) Subcooled liquid VP: 1.79E-008 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): 0.1477 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.225E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -13.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5662 Biowin2 (Non-Linear Model) : 0.0745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5842 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1212 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1617 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0117 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): 2.39E-006 Pa (1.79E-008 mm Hg) Log Koa (Koawin est ): 17.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26 Octanol/air (Koa) model: 2.2E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5569 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 35.2169 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.942 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.645 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): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9334 Log Koc: 3.970 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 = 3.045 (BCF = 1110) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 1.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.104E+011 hours (2.543E+010 days) Half-Life from Model Lake : 6.659E+012 hours (2.775E+011 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 2.12e-007 6.06 1000 Water 3.12 4.32e+003 1000 Soil 85.8 8.64e+003 1000 Sediment 11.1 3.89e+004 0 Persistence Time: 9.15e+003 hr
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