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- Double-bond stereo
(3E)-3-({4-[(2E)-2-Imino-1(2H)-pyridinyl]phenyl}hydrazono)-6-oxo-1,4-cyclohexadiene-1-carboxylic acid
O=C3\C=C/C(=N\Nc1ccc(cc1)N2/C=C\C=C/C2=[N@H])\C=C3\C(=O)O
InChI=1S/C18H14N4O3/c19-17-3-1-2-10-22(17)14-7-4-12(5-8-14)20-21-13-6-9-16(23)15(11-13)18(24)25/h1-11,19-20H,(H,24,25)/b19-17+,21-13+
KIMRUYGCJASZLT-WRCNUQBOSA-N
CSID:7831860, http://www.chemspider.com/Chemical-Structure.7831860.html (accessed 15:02, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.49 (Adapted Stein & Brown method) Melting Pt (deg C): 230.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-011 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 9397 log Kow used: 0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.895E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -16.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6679 Biowin2 (Non-Linear Model) : 0.1753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8025 (weeks ) Biowin4 (Primary Survey Model) : 3.7287 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0926 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2654 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): 4.07E-007 Pa (3.05E-009 mm Hg) Log Koa (Koawin est ): 16.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38 Octanol/air (Koa) model: 6.87E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.9604 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.988 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.160000 E-17 cm3/molecule-sec Half-Life = 0.988 Days (at 7E11 mol/cm3) Half-Life = 23.710 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1004 Log Koc: 3.002 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 = 0.500 (BCF = 3.162) log Kow used: 0.36 (estimated) Volatilization from Water: Henry LC: 2E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.353E+014 hours (2.23E+013 days) Half-Life from Model Lake : 5.839E+015 hours (2.433E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.07e-008 1.82 1000 Water 37.8 360 1000 Soil 62.1 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 587 hr
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