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N-[2-(Dimethylamino)-4-quinolinyl]-N~2~-(1-phenyl-2-propanyl)glycinamide
CC(Cc1ccccc1)NCC(=O)Nc2cc(nc3c2cccc3)N(C)C
InChI=1S/C22H26N4O/c1-16(13-17-9-5-4-6-10-17)23-15-22(27)25-20-14-21(26(2)3)24-19-12-8-7-11-18(19)20/h4-12,14,16,23H,13,15H2,1-3H3,(H,24,25,27)
DYHXPTWXDVZTSN-UHFFFAOYSA-N
CSID:2954557, http://www.chemspider.com/Chemical-Structure.2954557.html (accessed 07:04, May 29, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.42 (Adapted Stein & Brown method) Melting Pt (deg C): 236.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-012 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 0.8769 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 570.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.074E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -15.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9165 Biowin2 (Non-Linear Model) : 0.8601 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0607 (months ) Biowin4 (Primary Survey Model) : 3.2218 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2647 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8658 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): 1.89E-007 Pa (1.42E-009 mm Hg) Log Koa (Koawin est ): 19.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.8 Octanol/air (Koa) model: 1.96E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.3971 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.636 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.742E+006 Log Koc: 6.241 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 = 2.702 (BCF = 503.9) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 8.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.386E+014 hours (5.777E+012 days) Half-Life from Model Lake : 1.512E+015 hours (6.302E+013 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 3.52e-008 0.855 1000 Water 7.84 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 6.42 1.3e+004 0 Persistence Time: 3.06e+003 hr
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