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N-[2-(1-Pyrrolidinyl)phenyl]-2-quinolinecarboxamide
c1ccc2c(c1)ccc(n2)C(=O)Nc3ccccc3N4CCCC4
InChI=1S/C20H19N3O/c24-20(18-12-11-15-7-1-2-8-16(15)21-18)22-17-9-3-4-10-19(17)23-13-5-6-14-23/h1-4,7-12H,5-6,13-14H2,(H,22,24)
NGHPFFZNDYPKNE-UHFFFAOYSA-N
CSID:6390348, http://www.chemspider.com/Chemical-Structure.6390348.html (accessed 04:48, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.26 (Adapted Stein & Brown method) Melting Pt (deg C): 223.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-011 (Modified Grain method) Subcooled liquid VP: 7.47E-009 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): 0.7144 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.320E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -13.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6013 Biowin2 (Non-Linear Model) : 0.2631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1888 (months ) Biowin4 (Primary Survey Model) : 3.3072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0292 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2410 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): 9.96E-007 Pa (7.47E-009 mm Hg) Log Koa (Koawin est ): 17.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.01 Octanol/air (Koa) model: 2.15E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.7242 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.758E+004 Log Koc: 4.677 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 = 3.026 (BCF = 1063) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 1.93E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.404E+011 hours (2.252E+010 days) Half-Life from Model Lake : 5.896E+012 hours (2.457E+011 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 1.39e-006 2.5 1000 Water 6.74 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 14.4 1.3e+004 0 Persistence Time: 3.33e+003 hr
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