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- Double-bond stereo
4-Hydroxy-N'-[(E)-(3-nitrophenyl)methylene]benzohydrazide
c1cc(cc(c1)[N+](=O)[O-])/C=N/NC(=O)c2ccc(cc2)O
InChI=1S/C14H11N3O4/c18-13-6-4-11(5-7-13)14(19)16-15-9-10-2-1-3-12(8-10)17(20)21/h1-9,18H,(H,16,19)/b15-9+
QVEDXOJKSBOJFM-OQLLNIDSSA-N
CSID:4654030, http://www.chemspider.com/Chemical-Structure.4654030.html (accessed 22:45, Jul 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.40 (Adapted Stein & Brown method) Melting Pt (deg C): 211.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-011 (Modified Grain method) Subcooled liquid VP: 4.2E-009 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): 359.1 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1369.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.589E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -14.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4225 Biowin2 (Non-Linear Model) : 0.0665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4556 (weeks-months) Biowin4 (Primary Survey Model) : 3.3675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2039 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0276 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): 5.6E-007 Pa (4.2E-009 mm Hg) Log Koa (Koawin est ): 16.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36 Octanol/air (Koa) model: 4.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.3651 E-12 cm3/molecule-sec Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.346 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.38E+004 Log Koc: 4.140 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 = 0.931 (BCF = 8.539) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 1.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.045E+012 hours (2.102E+011 days) Half-Life from Model Lake : 5.504E+013 hours (2.293E+012 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 5.33e-007 6.69 1000 Water 21 900 1000 Soil 78.9 1.8e+003 1000 Sediment 0.094 8.1e+003 0 Persistence Time: 1.48e+003 hr
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