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4,6-Dimethyl-N-[4-(4-morpholinyl)phenyl]-2-pyrimidinamine
Cc1cc(nc(n1)Nc2ccc(cc2)N3CCOCC3)C
InChI=1S/C16H20N4O/c1-12-11-13(2)18-16(17-12)19-14-3-5-15(6-4-14)20-7-9-21-10-8-20/h3-6,11H,7-10H2,1-2H3,(H,17,18,19)
KLHRZPXTRWTDOT-UHFFFAOYSA-N
CSID:641745, http://www.chemspider.com/Chemical-Structure.641745.html (accessed 14:03, Jul 5, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.66 (Adapted Stein & Brown method) Melting Pt (deg C): 170.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-007 (Modified Grain method) Subcooled liquid VP: 4.84E-006 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): 43.09 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1169.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.320E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -7.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0649 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0226 (months ) Biowin4 (Primary Survey Model) : 2.8943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1720 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4746 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): 0.000645 Pa (4.84E-006 mm Hg) Log Koa (Koawin est ): 10.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00465 Octanol/air (Koa) model: 0.0214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.144 Mackay model : 0.271 Octanol/air (Koa) model: 0.631 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.0910 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.995 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 622.5 Log Koc: 2.794 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 = 1.595 (BCF = 39.35) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 2.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.684E+006 hours (1.535E+005 days) Half-Life from Model Lake : 4.019E+007 hours (1.675E+006 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 0.00157 0.933 1000 Water 11.1 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.265 1.3e+004 0 Persistence Time: 2.57e+003 hr
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