2-Heptadecyl-4(1H)-quinolinone
CCCCCCCCCCCCCCCCCc1cc(=O)c2ccccc2[nH]1
InChI=1S/C26H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-22-26(28)24-20-17-18-21-25(24)27-23/h17-18,20-22H,2-16,19H2,1H3,(H,27,28)
WDMVYLVTHJSLOO-UHFFFAOYSA-N
CSID:516838, http://www.chemspider.com/Chemical-Structure.516838.html (accessed 00:46, Apr 19, 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) = 9.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.54 (Adapted Stein & Brown method) Melting Pt (deg C): 207.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-010 (Modified Grain method) Subcooled liquid VP: 5.34E-008 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): 2.017e-005 log Kow used: 9.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3748e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.564E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.70 (KowWin est) Log Kaw used: -4.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4464 Biowin2 (Non-Linear Model) : 0.0495 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4923 (weeks-months) Biowin4 (Primary Survey Model) : 3.4327 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3610 Biowin6 (MITI Non-Linear Model): 0.1763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2703 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): 7.12E-006 Pa (5.34E-008 mm Hg) Log Koa (Koawin est ): 14.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.421 Octanol/air (Koa) model: 74.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.3832 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.617 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.56E+005 Log Koc: 5.817 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: 9.70 (estimated) Volatilization from Water: Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2826 hours (117.8 days) Half-Life from Model Lake : 3.1E+004 hours (1292 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0369 2.85 1000 Water 1.86 900 1000 Soil 29.6 1.8e+003 1000 Sediment 68.5 8.1e+003 0 Persistence Time: 3.2e+003 hr
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