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5-{[2-(4-Morpholinyl)ethyl]amino}-2-phenyl-1,3-oxazole-4-carbonitrile
c1ccc(cc1)c2nc(c(o2)NCCN3CCOCC3)C#N
InChI=1S/C16H18N4O2/c17-12-14-16(18-6-7-20-8-10-21-11-9-20)22-15(19-14)13-4-2-1-3-5-13/h1-5,18H,6-11H2
RPAJRNDLZUYZCG-UHFFFAOYSA-N
CSID:634628, http://www.chemspider.com/Chemical-Structure.634628.html (accessed 22:36, May 3, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.95 (Adapted Stein & Brown method) Melting Pt (deg C): 186.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 6.56E-007 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): 9408 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.550E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -15.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2542 Biowin2 (Non-Linear Model) : 0.0875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0811 (months ) Biowin4 (Primary Survey Model) : 2.9509 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1260 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4609 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): 8.75E-005 Pa (6.56E-007 mm Hg) Log Koa (Koawin est ): 16.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0343 Octanol/air (Koa) model: 3.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.553 Mackay model : 0.733 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.7828 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.739 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1380 Log Koc: 3.140 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 = 0.083 (BCF = 1.21) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 1.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.526E+013 hours (2.303E+012 days) Half-Life from Model Lake : 6.029E+014 hours (2.512E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.21e-010 1.48 1000 Water 43 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
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