N-(6-Oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-[4-(1-pyrrolidinyl)-1-piperidinyl]acetamide
C1CCN(C1)C2CCN(CC2)CC(=O)NC3=NC4=C(C=C3)NC(=O)C5=CC=CC=C54
InChI=1S/C23H27N5O2/c29-21(15-27-13-9-16(10-14-27)28-11-3-4-12-28)25-20-8-7-19-22(26-20)17-5-1-2-6-18(17)23(30)24-19/h1-2,5-8,16H,3-4,9-15H2,(H,24,30)(H,25,26,29)
XEKQXWYAIADGIV-UHFFFAOYSA-N
CSID:9103596, http://www.chemspider.com/Chemical-Structure.9103596.html (accessed 06:53, Apr 20, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.86 (Adapted Stein & Brown method) Melting Pt (deg C): 293.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.5E-016 (Modified Grain method) Subcooled liquid VP: 8.33E-013 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): 16.75 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10020 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.708E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -18.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4097 Biowin2 (Non-Linear Model) : 0.0307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4709 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0788 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1752 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2756 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): 1.11E-010 Pa (8.33E-013 mm Hg) Log Koa (Koawin est ): 20.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E+004 Octanol/air (Koa) model: 3.08E+007 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 = 210.7179 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs 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 : 7.765E+004 Log Koc: 4.890 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 = 0.308 (BCF = 2.032) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 3.98E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.962E+017 hours (1.234E+016 days) Half-Life from Model Lake : 3.232E+018 hours (1.346E+017 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 6.71e-008 1.22 1000 Water 41.8 4.32e+003 1000 Soil 58.1 8.64e+003 1000 Sediment 0.0997 3.89e+004 0 Persistence Time: 1.88e+003 hr
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