{4-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}(4-methyl-1-piperazinyl)methanone
CN1CCN(CC1)C(=O)c2ccc(cc2)Nc3nc4ccc(cc4c(n3)c5ccccc5)Cl
InChI=1S/C26H24ClN5O/c1-31-13-15-32(16-14-31)25(33)19-7-10-21(11-8-19)28-26-29-23-12-9-20(27)17-22(23)24(30-26)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,28,29,30)
BDKAHARTKXUXPO-UHFFFAOYSA-N
CSID:3618827, http://www.chemspider.com/Chemical-Structure.3618827.html (accessed 11:07, Mar 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.41 (Adapted Stein & Brown method) Melting Pt (deg C): 276.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-014 (Modified Grain method) Subcooled liquid VP: 7.69E-012 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): 0.5093 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.514E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -15.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2463 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5586 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8356 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5821 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9733 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): 1.03E-009 Pa (7.69E-012 mm Hg) Log Koa (Koawin est ): 19.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E+003 Octanol/air (Koa) model: 9.31E+006 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 = 259.0671 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.726 Min 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 : 3.996E+005 Log Koc: 5.602 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 = 2.380 (BCF = 239.8) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 6.45E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.943E+014 hours (8.094E+012 days) Half-Life from Model Lake : 2.119E+015 hours (8.83E+013 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 2.47e-006 0.991 1000 Water 4.05 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.74 3.89e+004 0 Persistence Time: 8.11e+003 hr
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