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6-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)-N-[3-(4-morpholinyl)propyl]hexanamide
c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCCCCC(=O)NCCCN3CCOCC3
InChI=1S/C21H30N4O4/c26-19(22-10-6-11-24-13-15-29-16-14-24)9-2-1-5-12-25-20(27)17-7-3-4-8-18(17)23-21(25)28/h3-4,7-8H,1-2,5-6,9-16H2,(H,22,26)(H,23,28)
LIWHDSVDNUKEIM-UHFFFAOYSA-N
CSID:17482877, http://www.chemspider.com/Chemical-Structure.17482877.html (accessed 23:48, Apr 29, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.74 (Adapted Stein & Brown method) Melting Pt (deg C): 294.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-016 (Modified Grain method) Subcooled liquid VP: 7.42E-013 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): 261.4 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 610.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.495E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -19.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2135 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9920 (months ) Biowin4 (Primary Survey Model) : 3.1747 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0651 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7178 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): 9.89E-011 Pa (7.42E-013 mm Hg) Log Koa (Koawin est ): 20.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E+004 Octanol/air (Koa) model: 1.4E+008 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 = 215.8911 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 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 : 355.1 Log Koc: 2.550 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 = 0.250 (BCF = 1.777) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 7.28E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.613E+018 hours (6.723E+016 days) Half-Life from Model Lake : 1.76E+019 hours (7.334E+017 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 1.92e-008 1.19 1000 Water 39.9 1.44e+003 1000 Soil 60 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.36e+003 hr
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