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6-{[2-(4-Morpholinyl)ethyl]amino}-4-{[4-(phenylsulfanyl)phenyl]amino}-1,7-naphthyridine-3-carbonitrile
c1ccc(cc1)Sc2ccc(cc2)Nc3c4cc(ncc4ncc3C#N)NCCN5CCOCC5
InChI=1S/C27H26N6OS/c28-17-20-18-30-25-19-31-26(29-10-11-33-12-14-34-15-13-33)16-24(25)27(20)32-21-6-8-23(9-7-21)35-22-4-2-1-3-5-22/h1-9,16,18-19H,10-15H2,(H,29,31)(H,30,32)
HIASHEATKNRFJC-UHFFFAOYSA-N
CSID:17243986, http://www.chemspider.com/Chemical-Structure.17243986.html (accessed 05:14, Apr 30, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.45 (Adapted Stein & Brown method) Melting Pt (deg C): 290.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-015 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 0.9084 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.637 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.035E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -23.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0672 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5389 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5766 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7744 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4067 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): 1.75E-010 Pa (1.31E-012 mm Hg) Log Koa (Koawin est ): 28.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+004 Octanol/air (Koa) model: 4.26E+015 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 = 284.9659 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.025 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 = 2.682 (BCF = 480.8) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 3.46E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.717E+022 hours (1.549E+021 days) Half-Life from Model Lake : 4.055E+023 hours (1.69E+022 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 8.06e-014 0.901 1000 Water 3.68 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 4.29 3.89e+004 0 Persistence Time: 8.46e+003 hr
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