1,8-Diamino-3-(diethylamino)-6-ethoxy-2,7-naphthyridine-4-carbonitrile
CCN(CC)c1c(c2cc(nc(c2c(n1)N)N)OCC)C#N
InChI=1S/C15H20N6O/c1-4-21(5-2)15-10(8-16)9-7-11(22-6-3)19-13(17)12(9)14(18)20-15/h7H,4-6H2,1-3H3,(H2,17,19)(H2,18,20)
NEAGJPYIFSKWQO-UHFFFAOYSA-N
CSID:636031, http://www.chemspider.com/Chemical-Structure.636031.html (accessed 12:36, Mar 28, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.15 (Adapted Stein & Brown method) Melting Pt (deg C): 209.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-010 (Modified Grain method) Subcooled liquid VP: 4.09E-008 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): 6.907 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 387.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.581E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -18.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3707 Biowin2 (Non-Linear Model) : 0.4010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8702 (months ) Biowin4 (Primary Survey Model) : 2.9215 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1571 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8726 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): 5.45E-006 Pa (4.09E-008 mm Hg) Log Koa (Koawin est ): 21.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.55 Octanol/air (Koa) model: 8.51E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.8804 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.242E+004 Log Koc: 4.628 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 = 1.989 (BCF = 97.57) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 2.18E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.655E+016 hours (1.939E+015 days) Half-Life from Model Lake : 5.078E+017 hours (2.116E+016 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 3.26e-012 1.15 1000 Water 9.22 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.774 1.3e+004 0 Persistence Time: 2.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight