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2-{4-[4-(Benzylamino)-2-quinazolinyl]-1-piperazinyl}ethanol
c1ccc(cc1)CNc2c3ccccc3nc(n2)N4CCN(CC4)CCO
InChI=1S/C21H25N5O/c27-15-14-25-10-12-26(13-11-25)21-23-19-9-5-4-8-18(19)20(24-21)22-16-17-6-2-1-3-7-17/h1-9,27H,10-16H2,(H,22,23,24)
HYNFLQHZQUETAO-UHFFFAOYSA-N
CSID:982046, http://www.chemspider.com/Chemical-Structure.982046.html (accessed 22:16, Jun 15, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.45 (Adapted Stein & Brown method) Melting Pt (deg C): 228.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-013 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 208.8 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2065.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.428E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -15.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2171 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9334 (months ) Biowin4 (Primary Survey Model) : 2.7733 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3394 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5348 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): 2.17E-009 Pa (1.63E-011 mm Hg) Log Koa (Koawin est ): 18.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+003 Octanol/air (Koa) model: 2.73E+005 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 = 269.9832 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.524 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 : 3.035E+004 Log Koc: 4.482 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 = 0.813 (BCF = 6.499) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 1.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.861E+013 hours (3.275E+012 days) Half-Life from Model Lake : 8.575E+014 hours (3.573E+013 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 6.15e-006 0.951 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.59e+003 hr
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