4-[(4-Hydroxyphenyl)hydrazono]-2,5-cyclohexadien-1-one
c1cc(ccc1NN=C2C=CC(=O)C=C2)O
InChI=1S/C12H10N2O2/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(16)8-4-10/h1-8,13,15H
LJIUQBUUZNTUQK-UHFFFAOYSA-N
CSID:4532439, http://www.chemspider.com/Chemical-Structure.4532439.html (accessed 13:26, Mar 28, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.73 (Adapted Stein & Brown method) Melting Pt (deg C): 136.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.23E-007 (Modified Grain method) Subcooled liquid VP: 9.65E-006 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): 3830 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4894.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.321E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -11.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7682 Biowin2 (Non-Linear Model) : 0.6040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7597 (weeks ) Biowin4 (Primary Survey Model) : 3.5561 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3144 Biowin6 (MITI Non-Linear Model): 0.1490 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1509 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): 0.00129 Pa (9.65E-006 mm Hg) Log Koa (Koawin est ): 13.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00233 Octanol/air (Koa) model: 5.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0777 Mackay model : 0.157 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.3009 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 516.1 Log Koc: 2.713 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 = 0.710 (BCF = 5.132) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 8.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.059E+010 hours (4.414E+008 days) Half-Life from Model Lake : 1.156E+011 hours (4.815E+009 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 1.76e-006 3.19 1000 Water 24.8 360 1000 Soil 75.1 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 690 hr
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