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- Double-bond stereo
N'~1~,N'~4~-Bis[(1E)-1-(2-naphthyl)ethylidene]terephthalohydrazide
O=C(N/N=C(/c2cc1ccccc1cc2)C)c5ccc(C(=O)N/N=C(/c4cc3ccccc3cc4)C)cc5
InChI=1S/C32H26N4O2/c1-21(27-17-11-23-7-3-5-9-29(23)19-27)33-35-31(37)25-13-15-26(16-14-25)32(38)36-34-22(2)28-18-12-24-8-4-6-10-30(24)20-28/h3-20H,1-2H3,(H,35,37)(H,36,38)/b33-21+,34-22+
XIFUCMWXSKOHBE-WXGDAXOSSA-N
CSID:7935116, http://www.chemspider.com/Chemical-Structure.7935116.html (accessed 23:02, Apr 30, 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) = 8.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 785.94 (Adapted Stein & Brown method) Melting Pt (deg C): 346.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-019 (Modified Grain method) Subcooled liquid VP: 7.91E-016 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): 5.235e-006 log Kow used: 8.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.297e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.155E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.24 (KowWin est) Log Kaw used: -13.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5102 Biowin2 (Non-Linear Model) : 0.0168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0974 (months ) Biowin4 (Primary Survey Model) : 3.1284 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6224 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0408 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): 1.05E-013 Pa (7.91E-016 mm Hg) Log Koa (Koawin est ): 21.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+007 Octanol/air (Koa) model: 9.23E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.2590 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.197 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.113E+008 Log Koc: 8.046 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 = 3.114 (BCF = 1301) log Kow used: 8.24 (estimated) Volatilization from Water: Henry LC: 1.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.157E+012 hours (4.821E+010 days) Half-Life from Model Lake : 1.262E+013 hours (5.259E+011 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.021 2.39 1000 Water 1.38 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.4 1.3e+004 0 Persistence Time: 4.81e+003 hr
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