Try beta.chemspider
N'-(5-Bromo-2-ethoxybenzoyl)nicotinohydrazide
CCOc1ccc(cc1C(=O)NNC(=O)c2cccnc2)Br
InChI=1S/C15H14BrN3O3/c1-2-22-13-6-5-11(16)8-12(13)15(21)19-18-14(20)10-4-3-7-17-9-10/h3-9H,2H2,1H3,(H,18,20)(H,19,21)
MPSYKMIJLVFFLT-UHFFFAOYSA-N
CSID:2266678, http://www.chemspider.com/Chemical-Structure.2266678.html (accessed 02:48, May 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.73 (Adapted Stein & Brown method) Melting Pt (deg C): 239.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-012 (Modified Grain method) Subcooled liquid VP: 9.21E-010 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): 108.6 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47965 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.950E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -13.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4412 Biowin2 (Non-Linear Model) : 0.0380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9860 (months ) Biowin4 (Primary Survey Model) : 3.2272 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3085 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9336 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): 1.23E-007 Pa (9.21E-010 mm Hg) Log Koa (Koawin est ): 15.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.4 Octanol/air (Koa) model: 1.42E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.1292 E-12 cm3/molecule-sec Half-Life = 0.462 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.549 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1674 Log Koc: 3.224 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 = 0.806 (BCF = 6.396) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 3.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.902E+012 hours (1.209E+011 days) Half-Life from Model Lake : 3.166E+013 hours (1.319E+012 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 4.35e-006 11.1 1000 Water 24 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.86e+003 hr
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