Try beta.chemspider
7-(2-Furyl)-2-[(4-phenyl-2-quinazolinyl)amino]-7,8-dihydro-5(6H)-quinazolinone
c1ccc(cc1)c2c3ccccc3nc(n2)Nc4ncc5c(n4)CC(CC5=O)c6ccco6
InChI=1S/C26H19N5O2/c32-22-14-17(23-11-6-12-33-23)13-21-19(22)15-27-25(29-21)31-26-28-20-10-5-4-9-18(20)24(30-26)16-7-2-1-3-8-16/h1-12,15,17H,13-14H2,(H,27,28,29,30,31)
VHTSMQCKERNTNU-UHFFFAOYSA-N
CSID:579119, http://www.chemspider.com/Chemical-Structure.579119.html (accessed 23:20, Jul 22, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.40 (Adapted Stein & Brown method) Melting Pt (deg C): 273.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-014 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 0.04202 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00034154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.149E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -13.498 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5517 Biowin2 (Non-Linear Model) : 0.0722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9561 (months ) Biowin4 (Primary Survey Model) : 2.9596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5563 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1792 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): 1.67E-009 Pa (1.25E-011 mm Hg) Log Koa (Koawin est ): 18.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+003 Octanol/air (Koa) model: 2.18E+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 = 135.7070 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.946 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.018E+005 Log Koc: 5.305 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 = 2.656 (BCF = 453) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 7.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.569E+012 hours (6.537E+010 days) Half-Life from Model Lake : 1.711E+013 hours (7.131E+011 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.000341 1.89 1000 Water 4.27 1.44e+003 1000 Soil 62.5 2.88e+003 1000 Sediment 33.3 1.3e+004 0 Persistence Time: 4.18e+003 hr
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