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2-[(6-Ethyl-4-methyl-2-quinazolinyl)amino]-6-{[(4-methylphenyl)sulfanyl]methyl}-4(1H)-pyrimidinone
CCc1ccc2c(c1)c(nc(n2)Nc3[nH]c(cc(=O)n3)CSc4ccc(cc4)C)C
InChI=1S/C23H23N5OS/c1-4-16-7-10-20-19(11-16)15(3)24-22(26-20)28-23-25-17(12-21(29)27-23)13-30-18-8-5-14(2)6-9-18/h5-12H,4,13H2,1-3H3,(H2,24,25,26,27,28,29)
OYZWSZFNKJEOCU-UHFFFAOYSA-N
CSID:1157998, http://www.chemspider.com/Chemical-Structure.1157998.html (accessed 07:01, Apr 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.58 (Adapted Stein & Brown method) Melting Pt (deg C): 302.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-016 (Modified Grain method) Subcooled liquid VP: 2.81E-013 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): 0.891 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.387E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -14.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4790 Biowin2 (Non-Linear Model) : 0.0433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9170 (months ) Biowin4 (Primary Survey Model) : 2.9314 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5469 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1022 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): 3.75E-011 Pa (2.81E-013 mm Hg) Log Koa (Koawin est ): 18.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01E+004 Octanol/air (Koa) model: 1.63E+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 = 142.5866 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.900 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 9.846E+006 Log Koc: 6.993 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 = 2.390 (BCF = 245.5) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 3.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.182E+013 hours (1.326E+012 days) Half-Life from Model Lake : 3.471E+014 hours (1.446E+013 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.00124 1.68 1000 Water 8.61 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.65 1.3e+004 0 Persistence Time: 2.87e+003 hr
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