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N-[(1,5-Dimethyl-1H-pyrazol-3-yl)methyl]-6,8-dimethyl-2-(2-pyridinyl)-4-quinolinecarboxamide
Cc1cc(c2c(c1)c(cc(n2)c3ccccn3)C(=O)NCc4cc(n(n4)C)C)C
InChI=1S/C23H23N5O/c1-14-9-15(2)22-18(10-14)19(12-21(26-22)20-7-5-6-8-24-20)23(29)25-13-17-11-16(3)28(4)27-17/h5-12H,13H2,1-4H3,(H,25,29)
FIVGTHARPRUSPX-UHFFFAOYSA-N
CSID:1059708, http://www.chemspider.com/Chemical-Structure.1059708.html (accessed 13:51, May 12, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.64 (Adapted Stein & Brown method) Melting Pt (deg C): 265.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.01E-014 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 1.787 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.273E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -17.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7836 Biowin2 (Non-Linear Model) : 0.5792 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8544 (months ) Biowin4 (Primary Survey Model) : 3.2727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2067 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0564 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): 4.6E-009 Pa (3.45E-011 mm Hg) Log Koa (Koawin est ): 21.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 652 Octanol/air (Koa) model: 4.71E+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 = 235.5087 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 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 : 5.432E+005 Log Koc: 5.735 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 = 2.297 (BCF = 198) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 9.9E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.161E+016 hours (4.838E+014 days) Half-Life from Model Lake : 1.267E+017 hours (5.278E+015 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 2.2e-008 1.09 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.97 1.3e+004 0 Persistence Time: 2.9e+003 hr
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