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4-[(4-Benzylphenyl)amino]-6-{[2-(4-morpholinyl)ethyl]amino}-1,7-naphthyridine-3-carbonitrile
C1COCCN1CCNC2=NC=C3C(=C2)C(=C(C=N3)C#N)NC4=CC=C(C=C4)CC5=CC=CC=C5
InChI=1S/C28H28N6O/c29-18-23-19-31-26-20-32-27(30-10-11-34-12-14-35-15-13-34)17-25(26)28(23)33-24-8-6-22(7-9-24)16-21-4-2-1-3-5-21/h1-9,17,19-20H,10-16H2,(H,30,32)(H,31,33)
PXRDIWAVNLQFBI-UHFFFAOYSA-N
CSID:9671182, http://www.chemspider.com/Chemical-Structure.9671182.html (accessed 15:16, Apr 25, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.80 (Adapted Stein & Brown method) Melting Pt (deg C): 280.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.42E-015 (Modified Grain method) Subcooled liquid VP: 4.91E-012 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): 2.032 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.232E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -22.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0040 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5039 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5341 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7764 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5285 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): 6.55E-010 Pa (4.91E-012 mm Hg) Log Koa (Koawin est ): 26.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.58E+003 Octanol/air (Koa) model: 1.5E+014 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 = 366.7166 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.000 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 : 3.558E+006 Log Koc: 6.551 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 = 2.470 (BCF = 295.3) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 5.29E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.386E+021 hours (9.94E+019 days) Half-Life from Model Lake : 2.602E+022 hours (1.084E+021 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 3.19e-013 0.7 1000 Water 3.93 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.31 3.89e+004 0 Persistence Time: 8.22e+003 hr
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