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2-[3-(1,3-Dioxolan-2-yl)-2-quinolinyl]-4(1H)-quinazolinone
c1ccc2c(c1)cc(c(n2)c3[nH]c4ccccc4c(=O)n3)C5OCCO5
InChI=1S/C20H15N3O3/c24-19-13-6-2-4-8-16(13)22-18(23-19)17-14(20-25-9-10-26-20)11-12-5-1-3-7-15(12)21-17/h1-8,11,20H,9-10H2,(H,22,23,24)
AAHPCOGYPODGKA-UHFFFAOYSA-N
CSID:9385199, http://www.chemspider.com/Chemical-Structure.9385199.html (accessed 01:39, Jul 4, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.70 (Adapted Stein & Brown method) Melting Pt (deg C): 266.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.39E-014 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 55.77 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1939 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.207E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -16.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3453 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2837 (weeks-months) Biowin4 (Primary Survey Model) : 3.2216 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3664 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0220 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): 3.83E-009 Pa (2.87E-011 mm Hg) Log Koa (Koawin est ): 18.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 784 Octanol/air (Koa) model: 1.28E+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 = 84.2654 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.523 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 : 9903 Log Koc: 3.996 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 = 1.170 (BCF = 14.78) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.635E+014 hours (3.598E+013 days) Half-Life from Model Lake : 9.42E+015 hours (3.925E+014 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 6.09e-007 3.05 1000 Water 16.8 900 1000 Soil 83.1 1.8e+003 1000 Sediment 0.121 8.1e+003 0 Persistence Time: 1.62e+003 hr
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