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- Double-bond stereo
3-Bromo-N'-[(E)-(2-hydroxyphenyl)methylene]benzohydrazide
O=C(N/N=C/c1ccccc1O)c2cc(Br)ccc2
InChI=1S/C14H11BrN2O2/c15-12-6-3-5-10(8-12)14(19)17-16-9-11-4-1-2-7-13(11)18/h1-9,18H,(H,17,19)/b16-9+
QEXIQGCBAFBJNW-CXUHLZMHSA-N
CSID:10440901, http://www.chemspider.com/Chemical-Structure.10440901.html (accessed 15:23, Jul 1, 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) = 3.91 Log Kow (Exper. database match) = 3.91 Exper. Ref: Edward,JT et al. (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.42 (Adapted Stein & Brown method) Melting Pt (deg C): 199.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-010 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 16.5 log Kow used: 3.91 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 646.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.381E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (exp database) Log Kaw used: -12.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6011 Biowin2 (Non-Linear Model) : 0.0917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4142 (weeks-months) Biowin4 (Primary Survey Model) : 3.2734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0496 Biowin6 (MITI Non-Linear Model): 0.0301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1865 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): 2.69E-006 Pa (2.02E-008 mm Hg) Log Koa (Koawin est ): 16.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11 Octanol/air (Koa) model: 2.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.2025 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.663 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.979E+004 Log Koc: 4.296 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 = 2.311 (BCF = 204.5) log Kow used: 3.91 (expkow database) Volatilization from Water: Henry LC: 1.98E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.283E+010 hours (2.201E+009 days) Half-Life from Model Lake : 5.763E+011 hours (2.401E+010 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 8.49e-006 5.33 1000 Water 11.1 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.11 8.1e+003 0 Persistence Time: 1.88e+003 hr
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