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7-Chloro-8-methyl-N-[3-(4-morpholinyl)propyl]-2-(2-pyridinyl)-4-quinolinecarboxamide
Cc1c(ccc2c1nc(cc2C(=O)NCCCN3CCOCC3)c4ccccn4)Cl
InChI=1S/C23H25ClN4O2/c1-16-19(24)7-6-17-18(15-21(27-22(16)17)20-5-2-3-8-25-20)23(29)26-9-4-10-28-11-13-30-14-12-28/h2-3,5-8,15H,4,9-14H2,1H3,(H,26,29)
SHRFEMANKNDQSG-UHFFFAOYSA-N
CSID:12785189, http://www.chemspider.com/Chemical-Structure.12785189.html (accessed 18:34, Jun 5, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.69 (Adapted Stein & Brown method) Melting Pt (deg C): 269.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-014 (Modified Grain method) Subcooled liquid VP: 1.88E-011 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): 6.84 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 322.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.123E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -19.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0795 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4468 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8897 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2100 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2670 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): 2.51E-009 Pa (1.88E-011 mm Hg) Log Koa (Koawin est ): 22.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+003 Octanol/air (Koa) model: 1.63E+010 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 = 170.3994 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.753 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 : 2.766E+005 Log Koc: 5.442 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 = 1.550 (BCF = 35.5) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 3.06E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.944E+018 hours (1.643E+017 days) Half-Life from Model Lake : 4.303E+019 hours (1.793E+018 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 5.96e-011 1.51 1000 Water 7.41 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 0.171 3.89e+004 0 Persistence Time: 6.24e+003 hr
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