- Double-bond stereo
(6Z,6'Z)-6,6'-{[(2-Hydroxyphenyl)methylene]bis[imino(Z)methylylidene]}bis(2,4-cyclohexadien-1-one)
c1cc(c(cc1)O)C(N/C=C/2\C(=O)C=CC=C2)N/C=C/3\C(=O)C=CC=C3
InChI=1S/C21H18N2O3/c24-18-10-4-1-7-15(18)13-22-21(17-9-3-6-12-20(17)26)23-14-16-8-2-5-11-19(16)25/h1-14,21-23,26H/b15-13-,16-14-
TVIJXSWFQJZAHU-VMNXYWKNSA-N
CSID:4589195, http://www.chemspider.com/Chemical-Structure.4589195.html (accessed 07:27, Apr 19, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.50 (Adapted Stein & Brown method) Melting Pt (deg C): 223.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-012 (Modified Grain method) Subcooled liquid VP: 8.03E-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): 3.934e+004 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.951E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -16.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0198 Biowin2 (Non-Linear Model) : 0.5775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4940 (weeks-months) Biowin4 (Primary Survey Model) : 3.4298 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1329 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5963 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): 1.07E-007 Pa (8.03E-010 mm Hg) Log Koa (Koawin est ): 17.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28 Octanol/air (Koa) model: 8.57E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 421.0417 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.291 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.970000 E-17 cm3/molecule-sec Half-Life = 0.582 Days (at 7E11 mol/cm3) Half-Life = 13.961 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2.271E+004 Log Koc: 4.356 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: 0.95 (estimated) Volatilization from Water: Henry LC: 6.1E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.786E+015 hours (7.443E+013 days) Half-Life from Model Lake : 1.949E+016 hours (8.12E+014 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.3e-008 0.584 1000 Water 41.3 900 1000 Soil 58.6 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.05e+003 hr
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