2-Heptyl-3-hydroxy-4(1H)-quinolinone
CCCCCCCc1c(c(=O)c2ccccc2[nH]1)O
InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)
CEIUIHOQDSVZJQ-UHFFFAOYSA-N
CSID:2043848, http://www.chemspider.com/Chemical-Structure.2043848.html (accessed 20:20, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.50 (Adapted Stein & Brown method) Melting Pt (deg C): 169.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-009 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 9.763 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.194E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -5.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6643 Biowin2 (Non-Linear Model) : 0.4819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9269 (weeks ) Biowin4 (Primary Survey Model) : 3.7415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3915 Biowin6 (MITI Non-Linear Model): 0.2187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3239 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): 5E-006 Pa (3.75E-008 mm Hg) Log Koa (Koawin est ): 9.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.6 Octanol/air (Koa) model: 0.00161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.2437 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.827 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): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.52 Log Koc: 1.866 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 = 1.464 (BCF = 29.14) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 2.96E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.186E+004 hours (1327 days) Half-Life from Model Lake : 3.477E+005 hours (1.449E+004 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.251 3.18 1000 Water 22.5 360 1000 Soil 75 720 1000 Sediment 2.31 3.24e+003 0 Persistence Time: 511 hr
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