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- Double-bond stereo
N'-[(1E,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]nicotinohydrazide
c1ccc(cc1)/C=C(/C=N/NC(=O)c2cccnc2)\Br
InChI=1S/C15H12BrN3O/c16-14(9-12-5-2-1-3-6-12)11-18-19-15(20)13-7-4-8-17-10-13/h1-11H,(H,19,20)/b14-9-,18-11+
TVSMUAJOTDYHDE-MCVIOFPKSA-N
CSID:5263896, http://www.chemspider.com/Chemical-Structure.5263896.html (accessed 09:50, Apr 26, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.56 (Adapted Stein & Brown method) Melting Pt (deg C): 200.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-009 (Modified Grain method) Subcooled liquid VP: 1.27E-007 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): 36.29 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1796.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.155E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -11.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5177 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3063 (weeks-months) Biowin4 (Primary Survey Model) : 3.3929 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1774 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9562 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): 1.69E-005 Pa (1.27E-007 mm Hg) Log Koa (Koawin est ): 14.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.177 Octanol/air (Koa) model: 37.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.865 Mackay model : 0.934 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.2044 E-12 cm3/molecule-sec Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.986 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.911000 E-17 cm3/molecule-sec Half-Life = 0.600 Days (at 7E11 mol/cm3) Half-Life = 14.392 Hrs Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.072E+004 Log Koc: 4.610 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 = 1.420 (BCF = 26.3) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 9.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.172E+010 hours (4.882E+008 days) Half-Life from Model Lake : 1.278E+011 hours (5.326E+009 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 7.35e-006 5.13 1000 Water 14.1 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 1.73e+003 hr
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