Try beta.chemspider
N~1~,N~1~'-[9,10-Anthracenediylbis(methylene)]bis[N~2~-(2-aminoethyl)-1,2-ethanediamine]
c1ccc2c(c1)c(c3ccccc3c2CNCCNCCN)CNCCNCCN
InChI=1S/C24H36N6/c25-9-11-27-13-15-29-17-23-19-5-1-2-6-20(19)24(18-30-16-14-28-12-10-26)22-8-4-3-7-21(22)23/h1-8,27-30H,9-18,25-26H2
SLYMIILEPURRQM-UHFFFAOYSA-N
CSID:326984, http://www.chemspider.com/Chemical-Structure.326984.html (accessed 03:46, Apr 26, 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) = 0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.63 (Adapted Stein & Brown method) Melting Pt (deg C): 255.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-013 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 898.7 log Kow used: 0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.082E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.44 (KowWin est) Log Kaw used: -24.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4760 Biowin2 (Non-Linear Model) : 0.9795 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4429 (weeks-months) Biowin4 (Primary Survey Model) : 3.5179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0460 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3296 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): 1.53E-008 Pa (1.15E-010 mm Hg) Log Koa (Koawin est ): 25.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 196 Octanol/air (Koa) model: 3.09E+012 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 = 517.9379 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.869 Min 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 : 1.926E+007 Log Koc: 7.285 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: 0.44 (estimated) Volatilization from Water: Henry LC: 5.35E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.212E+023 hours (9.217E+021 days) Half-Life from Model Lake : 2.413E+024 hours (1.005E+023 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.86e-016 0.496 1000 Water 44.6 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 997 hr
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