6-[(6-Aminohexyl)(ethyl)amino]-2,3-dihydro-1,4-phthalazinedione
CCN(CCCCCCN)c1ccc2c(c1)c(=O)[nH][nH]c2=O
InChI=1S/C16H24N4O2/c1-2-20(10-6-4-3-5-9-17)12-7-8-13-14(11-12)16(22)19-18-15(13)21/h7-8,11H,2-6,9-10,17H2,1H3,(H,18,21)(H,19,22)
BEADQYOTAORBKI-UHFFFAOYSA-N
CSID:2499153, http://www.chemspider.com/Chemical-Structure.2499153.html (accessed 11:18, Mar 29, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.35 (Adapted Stein & Brown method) Melting Pt (deg C): 240.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-012 (Modified Grain method) Subcooled liquid VP: 8.37E-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): 183.8 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.564E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -13.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5512 Biowin2 (Non-Linear Model) : 0.0812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2961 (weeks-months) Biowin4 (Primary Survey Model) : 3.1638 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2470 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2454 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): 1.12E-007 Pa (8.37E-010 mm Hg) Log Koa (Koawin est ): 15.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.9 Octanol/air (Koa) model: 2.02E+003 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 = 124.1856 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 557.6 Log Koc: 2.746 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 = 0.922 (BCF = 8.358) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 3.82E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.674E+012 hours (1.114E+011 days) Half-Life from Model Lake : 2.917E+013 hours (1.215E+012 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 6e-006 2.07 1000 Water 21.1 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.0935 8.1e+003 0 Persistence Time: 1.48e+003 hr
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