Try beta.chemspider
- Double-bond stereo
(6Z,6'Z)-6,6'-{1,6-Hexanediylbis[imino(Z)methylylidene]}bis(2,4-cyclohexadien-1-one)
C1=C/C(=C/NCCCCCCN/C=C/2\C(=O)C=CC=C2)/C(=O)C=C1
InChI=1S/C20H24N2O2/c23-19-11-5-3-9-17(19)15-21-13-7-1-2-8-14-22-16-18-10-4-6-12-20(18)24/h3-6,9-12,15-16,21-22H,1-2,7-8,13-14H2/b17-15-,18-16-
ACXTYRZVTXWWNS-IQRFGFHNSA-N
CSID:4525121, http://www.chemspider.com/Chemical-Structure.4525121.html (accessed 00:49, Apr 24, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.52 (Adapted Stein & Brown method) Melting Pt (deg C): 194.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-009 (Modified Grain method) Subcooled liquid VP: 1.6E-007 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): 1084 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 451.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.044E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -13.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9144 Biowin2 (Non-Linear Model) : 0.4294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4862 (weeks-months) Biowin4 (Primary Survey Model) : 3.4218 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4074 Biowin6 (MITI Non-Linear Model): 0.0531 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1724 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): 2.13E-005 Pa (1.6E-007 mm Hg) Log Koa (Koawin est ): 15.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.141 Octanol/air (Koa) model: 1.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.918 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.0262 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 Hrs 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 Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7762 Log Koc: 3.890 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 = 1.030 (BCF = 10.71) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 9.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.115E+012 hours (4.645E+010 days) Half-Life from Model Lake : 1.216E+013 hours (5.067E+011 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 6.81e-008 0.993 1000 Water 19 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.54e+003 hr
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