2-{[4-(4-Methoxyphenyl)-2-pyrimidinyl]sulfanyl}-1-(4-morpholinyl)ethanone
O=C(N1CCOCC1)CSc3nc(c2ccc(OC)cc2)ccn3 CopyCopied
InChI=1S/C17H19N3O3S/c1-22-14-4-2-13(3-5-14)15-6-7-18-17(19-15)24-12-16(21)20-8-10-23-11-9-20/h2-7H,8-12H2,1H3 CopyCopied
LJAVIEUWQYYONW-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
2-[4-(4-Methoxy-phenyl)-pyrimidin-2-ylsulfanyl]-1-morpholin-4-yl-ethanone
2-{[4-(4-methoxyphenyl)pyrimidin-2-yl]thio}-1-morpholinoethan-1-one
ethanone, 2-[[4-(4-methoxyphenyl)-2-pyrimidinyl]thio]-1-(4-morpholinyl)-
2-[4-(4-methoxyphenyl)pyrimidin-2-ylthio]-1-morpholin-4-ylethan-1-one
2-{[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
2-{[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}-1-(morpholin-4-yl)ethanone
BAS 07850950 [DBID]
Maybridge4_002673 [DBID]
MLS000035273 [DBID]
SMR000008160 [DBID]
ZINC00171542 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.07 (Adapted Stein & Brown method) Melting Pt (deg C): 212.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-010 (Modified Grain method) Subcooled liquid VP: 2.73E-008 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): 595.9 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.105E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -14.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5778 Biowin2 (Non-Linear Model) : 0.4047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3148 (weeks-months) Biowin4 (Primary Survey Model) : 3.6222 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1859 Biowin6 (MITI Non-Linear Model): 0.0381 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9172 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): 3.64E-006 Pa (2.73E-008 mm Hg) Log Koa (Koawin est ): 15.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.824 Octanol/air (Koa) model: 1.32E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.0534 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 878 Log Koc: 2.944 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 = 0.242 (BCF = 1.745) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 7.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.443E+013 hours (6.013E+011 days) Half-Life from Model Lake : 1.574E+014 hours (6.56E+012 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 4.34e-008 3.21 1000 Water 37.7 900 1000 Soil 62.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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