- Double-bond stereo
3-[(E)-(9-Amino-7-ethoxy-3-acridinyl)diazenyl]-2,6-pyridinediamine
CCOc1ccc2c(c1)c(c3ccc(cc3n2)/N=N/c4ccc(nc4N)N)N
InChI=1S/C20H19N7O/c1-2-28-12-4-6-15-14(10-12)19(22)13-5-3-11(9-17(13)24-15)26-27-16-7-8-18(21)25-20(16)23/h3-10H,2H2,1H3,(H2,22,24)(H4,21,23,25)/b27-26+
QNWGRUNKGVWOTA-CYYJNZCTSA-N
CSID:384443, http://www.chemspider.com/Chemical-Structure.384443.html (accessed 21:16, Dec 3, 2023)
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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.31 (Adapted Stein & Brown method) Melting Pt (deg C): 266.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-014 (Modified Grain method) Subcooled liquid VP: 2.76E-011 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): 0.07985 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.760E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -22.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3960 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3965 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9894 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6404 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0047 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): 3.68E-009 Pa (2.76E-011 mm Hg) Log Koa (Koawin est ): 26.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 815 Octanol/air (Koa) model: 4.06E+013 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 = 395.6257 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.466 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 : 2.389E+005 Log Koc: 5.378 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 = 1.000 (BCF = 10) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 8.32E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.36E+021 hours (5.666E+019 days) Half-Life from Model Lake : 1.483E+022 hours (6.181E+020 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 8.58e-014 0.649 1000 Water 4.35 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.949 3.89e+004 0 Persistence Time: 7.89e+003 hr
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