- Double-bond stereo
5-[(2E)-2-(9-Anthrylmethylene)hydrazino]-N-(4-bromophenyl)-5-oxopentanamide
Brc4ccc(NC(=O)CCCC(=O)N/N=C/c3c1ccccc1cc2ccccc23)cc4
InChI=1S/C26H22BrN3O2/c27-20-12-14-21(15-13-20)29-25(31)10-5-11-26(32)30-28-17-24-22-8-3-1-6-18(22)16-19-7-2-4-9-23(19)24/h1-4,6-9,12-17H,5,10-11H2,(H,29,31)(H,30,32)/b28-17+
OCIRIMJWKFJKDF-OGLMXYFKSA-N
CSID:7870913, http://www.chemspider.com/Chemical-Structure.7870913.html (accessed 12:10, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.03 (Adapted Stein & Brown method) Melting Pt (deg C): 316.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-017 (Modified Grain method) Subcooled liquid VP: 4.28E-014 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): 0.001703 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.528E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -13.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6148 Biowin2 (Non-Linear Model) : 0.0515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9297 (months ) Biowin4 (Primary Survey Model) : 3.1950 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2021 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8613 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): 5.71E-012 Pa (4.28E-014 mm Hg) Log Koa (Koawin est ): 18.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.26E+005 Octanol/air (Koa) model: 6.55E+005 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 = 111.2632 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.154 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.291E+006 Log Koc: 6.517 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 = 3.437 (BCF = 2734) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 2.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.018E+011 hours (2.508E+010 days) Half-Life from Model Lake : 6.565E+012 hours (2.735E+011 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.032 2.31 1000 Water 5.98 1.44e+003 1000 Soil 54.3 2.88e+003 1000 Sediment 39.7 1.3e+004 0 Persistence Time: 2.88e+003 hr
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