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3-Amino-N-(2-chloro-3-pyridinyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CN1CCc2c(cc3c(c(sc3n2)C(=O)Nc4cccnc4Cl)N)C1
InChI=1S/C17H16ClN5OS/c1-23-6-4-11-9(8-23)7-10-13(19)14(25-17(10)22-11)16(24)21-12-3-2-5-20-15(12)18/h2-3,5,7H,4,6,8,19H2,1H3,(H,21,24)
ASOXYXPQIHHKNC-UHFFFAOYSA-N
CSID:1242532, http://www.chemspider.com/Chemical-Structure.1242532.html (accessed 13:40, Jul 7, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.62 (Adapted Stein & Brown method) Melting Pt (deg C): 256.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-013 (Modified Grain method) Subcooled liquid VP: 1.08E-010 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): 643 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 244.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.479E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -19.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0584 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4334 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8648 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6017 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5561 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): 1.44E-008 Pa (1.08E-010 mm Hg) Log Koa (Koawin est ): 20.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 208 Octanol/air (Koa) model: 1.17E+008 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 = 288.4718 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.696 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 : 4.652E+004 Log Koc: 4.668 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 = 0.500 (BCF = 3.162) log Kow used: 0.98 (estimated) Volatilization from Water: Henry LC: 4.88E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.32E+018 hours (9.666E+016 days) Half-Life from Model Lake : 2.531E+019 hours (1.054E+018 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 5.65e-011 0.89 1000 Water 47.4 4.32e+003 1000 Soil 52.5 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.69e+003 hr
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