- Double-bond stereo
N'-[(Z)-(3,5-Dibromo-4-hydroxy-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]-2-(2-naphthylamino)acetohydrazide
Br\C3=C(/O)C(/Br)=C\C(=C\NNC(=O)CNc2cc1ccccc1cc2)C3=O
InChI=1S/C19H15Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)9-23-24-16(25)10-22-14-6-5-11-3-1-2-4-12(11)7-14/h1-9,22-23,27H,10H2,(H,24,25)/b13-9-
FLGYCSPPJQJZCH-LCYFTJDESA-N
CSID:9435440, http://www.chemspider.com/Chemical-Structure.9435440.html (accessed 10:23, Mar 29, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.55 (Adapted Stein & Brown method) Melting Pt (deg C): 292.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-019 (Modified Grain method) Subcooled liquid VP: 7.76E-016 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): 28.39 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6627.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.867E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -20.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3522 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1698 (months ) Biowin4 (Primary Survey Model) : 3.2058 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6940 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2282 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): 1.03E-013 Pa (7.76E-016 mm Hg) Log Koa (Koawin est ): 22.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.9E+007 Octanol/air (Koa) model: 9.1E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.7297 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.041 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.407400 E-17 cm3/molecule-sec Half-Life = 2.813 Days (at 7E11 mol/cm3) Half-Life = 67.511 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2381 Log Koc: 3.377 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 = 0.603 (BCF = 4.013) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 3.23E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.025E+019 hours (1.677E+018 days) Half-Life from Model Lake : 4.391E+020 hours (1.83E+019 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 6.73e-007 0.857 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.62e+003 hr
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