Try beta.chemspider
2-(8-Fluoro-4-methyl-1-oxo[1,2,4]triazino[4,5-a]indol-2(1H)-yl)-N-[3-(4-morpholinyl)propyl]acetamide
Cc1nn(c(=O)c2n1c3ccc(cc3c2)F)CC(=O)NCCCN4CCOCC4
InChI=1S/C20H24FN5O3/c1-14-23-25(13-19(27)22-5-2-6-24-7-9-29-10-8-24)20(28)18-12-15-11-16(21)3-4-17(15)26(14)18/h3-4,11-12H,2,5-10,13H2,1H3,(H,22,27)
PMEKSVQQFDKMKH-UHFFFAOYSA-N
CSID:20289116, http://www.chemspider.com/Chemical-Structure.20289116.html (accessed 05:31, Apr 26, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.23 (Adapted Stein & Brown method) Melting Pt (deg C): 266.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-014 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 489.9 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.138E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -16.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5960 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5874 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1897 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1117 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9013 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): 3.93E-009 Pa (2.95E-011 mm Hg) Log Koa (Koawin est ): 17.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 763 Octanol/air (Koa) model: 3.37E+004 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 = 243.2369 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.528E+004 Log Koc: 4.184 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: 0.92 (estimated) Volatilization from Water: Henry LC: 1.48E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.926E+014 hours (3.303E+013 days) Half-Life from Model Lake : 8.647E+015 hours (3.603E+014 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 6.75e-007 1.06 1000 Water 48.2 4.32e+003 1000 Soil 51.7 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.67e+003 hr
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