Try beta.chemspider
6-Methyl-5-(3-methylbutyl)-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone
Cc1cc2c(nc(nc2cc1C)Nc3[nH]c(c(c(=O)n3)CCC(C)C)C)C
InChI=1S/C21H27N5O/c1-11(2)7-8-16-14(5)22-21(25-19(16)27)26-20-23-15(6)17-9-12(3)13(4)10-18(17)24-20/h9-11H,7-8H2,1-6H3,(H2,22,23,24,25,26,27)
JRHQYIQGRHRACD-UHFFFAOYSA-N
CSID:1528009, http://www.chemspider.com/Chemical-Structure.1528009.html (accessed 02:00, Apr 24, 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) = 4.20 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): 8.04E-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): 1.295 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.986E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -11.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5038 Biowin2 (Non-Linear Model) : 0.0865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0320 (months ) Biowin4 (Primary Survey Model) : 3.0065 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3426 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1005 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 ): 15.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 650 Octanol/air (Koa) model: 1.47E+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 = 160.4754 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 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 : 1.148E+006 Log Koc: 6.060 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 = 2.533 (BCF = 341.3) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 6.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.73E+010 hours (7.208E+008 days) Half-Life from Model Lake : 1.887E+011 hours (7.864E+009 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.0094 1.12 1000 Water 9.66 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 4.7 1.3e+004 0 Persistence Time: 2.43e+003 hr
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