1,8-Diamino-3,6-dimethoxy-2,7-naphthyridine-4-carbonitrile
COc1cc2c(c(nc(c2c(n1)N)N)OC)C#N
InChI=1S/C11H11N5O2/c1-17-7-3-5-6(4-12)11(18-2)16-10(14)8(5)9(13)15-7/h3H,1-2H3,(H2,13,15)(H2,14,16)
PWTPNGNIVWZAAU-UHFFFAOYSA-N
CSID:637833, http://www.chemspider.com/Chemical-Structure.637833.html (accessed 13:39, Apr 19, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.51 (Adapted Stein & Brown method) Melting Pt (deg C): 188.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-008 (Modified Grain method) Subcooled liquid VP: 5.66E-007 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): 450 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.960E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -16.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7341 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1887 (months ) Biowin4 (Primary Survey Model) : 3.3662 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1383 Biowin6 (MITI Non-Linear Model): 0.0185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3819 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): 7.55E-005 Pa (5.66E-007 mm Hg) Log Koa (Koawin est ): 18.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0398 Octanol/air (Koa) model: 1.04E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.589 Mackay model : 0.761 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1573 Log Koc: 3.197 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 = 0.636 (BCF = 4.328) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 3.16E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.901E+015 hours (1.209E+014 days) Half-Life from Model Lake : 3.165E+016 hours (1.319E+015 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 7.72e-012 1.27 1000 Water 29.1 1.44e+003 1000 Soil 70.8 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.66e+003 hr
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