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N'~1~,N'~5~-Bis(5-methyl-2-oxo-2H-indol-3-yl)pentanedihydrazide
Cc1ccc2=NC(=O)C(=c2c1)NNC(=O)CCCC(=O)NNC3=c4cc(ccc4=NC3=O)C
InChI=1S/C23H22N6O4/c1-12-6-8-16-14(10-12)20(22(32)24-16)28-26-18(30)4-3-5-19(31)27-29-21-15-11-13(2)7-9-17(15)25-23(21)33/h6-11H,3-5H2,1-2H3,(H,26,30)(H,27,31)(H,24,28,32)(H,25,29,33)
DLDZUMBBDLVBFG-UHFFFAOYSA-N
CSID:4729073, http://www.chemspider.com/Chemical-Structure.4729073.html (accessed 06:47, Jun 18, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 780.74 (Adapted Stein & Brown method) Melting Pt (deg C): 343.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-019 (Modified Grain method) Subcooled liquid VP: 1.1E-015 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): 41.06 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7872e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.677E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -19.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5350 Biowin2 (Non-Linear Model) : 0.0345 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2125 (months ) Biowin4 (Primary Survey Model) : 3.2036 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8029 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3138 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): 1.47E-013 Pa (1.1E-015 mm Hg) Log Koa (Koawin est ): 21.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+007 Octanol/air (Koa) model: 5.08E+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 = 340.2628 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.633 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.880000 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.528 Hrs 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 : 1.447E+007 Log Koc: 7.160 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 = 0.726 (BCF = 5.326) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 8.36E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.48E+018 hours (6.166E+016 days) Half-Life from Model Lake : 1.614E+019 hours (6.726E+017 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 1.6e-005 0.581 1000 Water 26.5 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.75e+003 hr
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