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[2-(4-Propylphenyl)-4-quinolinyl][4-(2-pyridinyl)-1-piperazinyl]methanone
CCCc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)N4CCN(CC4)c5ccccn5
InChI=1S/C28H28N4O/c1-2-7-21-11-13-22(14-12-21)26-20-24(23-8-3-4-9-25(23)30-26)28(33)32-18-16-31(17-19-32)27-10-5-6-15-29-27/h3-6,8-15,20H,2,7,16-19H2,1H3
MQSSSHWRFSJANM-UHFFFAOYSA-N
CSID:1059221, http://www.chemspider.com/Chemical-Structure.1059221.html (accessed 08:15, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.23 (Adapted Stein & Brown method) Melting Pt (deg C): 268.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-014 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 0.04965 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.287E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -17.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4447 Biowin2 (Non-Linear Model) : 0.0222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6364 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0480 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3985 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0616 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): 2.91E-009 Pa (2.18E-011 mm Hg) Log Koa (Koawin est ): 22.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+003 Octanol/air (Koa) model: 7.26E+009 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 = 88.2006 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.455 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 : 5.977E+006 Log Koc: 6.776 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 = 3.413 (BCF = 2590) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 1.81E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.759E+015 hours (2.816E+014 days) Half-Life from Model Lake : 7.373E+016 hours (3.072E+015 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 1.8e-008 2.91 1000 Water 2.28 4.32e+003 1000 Soil 74.9 8.64e+003 1000 Sediment 22.8 3.89e+004 0 Persistence Time: 1.05e+004 hr
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