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N-[6-(4-Morpholinyl)-3-pyridinyl]-2-thiophenecarboxamide
c1cc(sc1)C(=O)Nc2ccc(nc2)N3CCOCC3
InChI=1S/C14H15N3O2S/c18-14(12-2-1-9-20-12)16-11-3-4-13(15-10-11)17-5-7-19-8-6-17/h1-4,9-10H,5-8H2,(H,16,18)
SWKQKODCYGACJG-UHFFFAOYSA-N
CSID:3004443, http://www.chemspider.com/Chemical-Structure.3004443.html (accessed 14:06, Jun 16, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.89 (Adapted Stein & Brown method) Melting Pt (deg C): 199.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-009 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 146.3 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.918E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -14.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1128 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0279 (months ) Biowin4 (Primary Survey Model) : 3.3192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0107 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4755 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): 1.76E-005 Pa (1.32E-007 mm Hg) Log Koa (Koawin est ): 16.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.17 Octanol/air (Koa) model: 1.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.86 Mackay model : 0.932 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.0544 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.309 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 228.4 Log Koc: 2.359 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 = 1.090 (BCF = 12.32) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 9.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.053E+013 hours (4.387E+011 days) Half-Life from Model Lake : 1.148E+014 hours (4.785E+012 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 5.75e-009 2.62 1000 Water 17 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 2.22e+003 hr
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