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2-Methyl-N-[3-(4-morpholinyl)propyl]-11-oxo-5,6,7,8,9,11-hexahydrothieno[3',2':4,5]pyrimido[1,2-a]azepine-3-carboxamide
Cc1c(c2c(s1)c(=O)n3c(n2)CCCCC3)C(=O)NCCCN4CCOCC4
InChI=1S/C20H28N4O3S/c1-14-16(19(25)21-7-5-8-23-10-12-27-13-11-23)17-18(28-14)20(26)24-9-4-2-3-6-15(24)22-17/h2-13H2,1H3,(H,21,25)
GXIVAANGFYOVPY-UHFFFAOYSA-N
CSID:573893, http://www.chemspider.com/Chemical-Structure.573893.html (accessed 18:49, May 11, 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) = -0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.97 (Adapted Stein & Brown method) Melting Pt (deg C): 264.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-014 (Modified Grain method) Subcooled liquid VP: 3.81E-011 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): 399.8 log Kow used: -0.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.044e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.205E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.53 (KowWin est) Log Kaw used: -16.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4226 Biowin2 (Non-Linear Model) : 0.0472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9333 (months ) Biowin4 (Primary Survey Model) : 3.3772 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0048 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7135 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): 5.08E-009 Pa (3.81E-011 mm Hg) Log Koa (Koawin est ): 16.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 591 Octanol/air (Koa) model: 6.35E+003 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 = 233.6846 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.549 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 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 : 1.178E+004 Log Koc: 4.071 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 = 0.500 (BCF = 3.162) log Kow used: -0.53 (estimated) Volatilization from Water: Henry LC: 2.79E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.221E+015 hours (1.759E+014 days) Half-Life from Model Lake : 4.604E+016 hours (1.919E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.38e-007 1.04 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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