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3-(4-Ethylphenyl)-2-(4-isobutoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone
CCc1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccc(cc4)OCC(C)C
InChI=1S/C26H28N2O2/c1-4-19-9-13-21(14-10-19)28-25(27-24-8-6-5-7-23(24)26(28)29)20-11-15-22(16-12-20)30-17-18(2)3/h5-16,18,25,27H,4,17H2,1-3H3
UYNYUNLNRHHFJK-UHFFFAOYSA-N
CSID:2374082, http://www.chemspider.com/Chemical-Structure.2374082.html (accessed 08:30, Nov 28, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.57 (Adapted Stein & Brown method) Melting Pt (deg C): 239.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-012 (Modified Grain method) Subcooled liquid VP: 9.3E-010 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): 0.04064 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.796E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -8.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7198 Biowin2 (Non-Linear Model) : 0.7173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9919 (months ) Biowin4 (Primary Survey Model) : 3.3755 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2821 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4440 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): 1.24E-007 Pa (9.3E-010 mm Hg) Log Koa (Koawin est ): 14.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.2 Octanol/air (Koa) model: 92.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.0971 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.759 Hrs 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 : 3.149E+005 Log Koc: 5.498 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 = 3.694 (BCF = 4948) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 3.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.508E+007 hours (1.462E+006 days) Half-Life from Model Lake : 3.827E+008 hours (1.595E+007 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.0176 1.52 1000 Water 4.05 1.44e+003 1000 Soil 45 2.88e+003 1000 Sediment 50.9 1.3e+004 0 Persistence Time: 3.47e+003 hr
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