2-[(6-Ethyl-4-methyl-2-quinazolinyl)amino]-6-methyl-5-(3-methylbutyl)-4(1H)-pyrimidinone
CCc1ccc2c(c1)c(nc(n2)Nc3[nH]c(c(c(=O)n3)CCC(C)C)C)C
InChI=1S/C21H27N5O/c1-6-15-8-10-18-17(11-15)14(5)23-20(24-18)26-21-22-13(4)16(19(27)25-21)9-7-12(2)3/h8,10-12H,6-7,9H2,1-5H3,(H2,22,23,24,25,26,27)
RDXLVTBAOMACDJ-UHFFFAOYSA-N
CSID:1256266, http://www.chemspider.com/Chemical-Structure.1256266.html (accessed 11:33, Mar 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.59 (Adapted Stein & Brown method) Melting Pt (deg C): 265.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-014 (Modified Grain method) Subcooled liquid VP: 3.46E-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): 1.446 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.78E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.671E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -11.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4491 Biowin2 (Non-Linear Model) : 0.0505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1069 (months ) Biowin4 (Primary Survey Model) : 3.0750 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4726 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6537 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): 4.61E-009 Pa (3.46E-011 mm Hg) Log Koa (Koawin est ): 15.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 650 Octanol/air (Koa) model: 1.06E+003 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 = 130.0251 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.987 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 1.342E+006 Log Koc: 6.128 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 = 2.490 (BCF = 308.9) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 7.78E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.439E+010 hours (5.995E+008 days) Half-Life from Model Lake : 1.569E+011 hours (6.539E+009 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.0112 1.29 1000 Water 9.8 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 4.13 1.3e+004 0 Persistence Time: 2.4e+003 hr
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