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2-(Phenylethynyl)-7,8-dihydro-5(6H)-quinolinone
C1CC2=C(C=CC(=N2)C#CC3=CC=CC=C3)C(=O)C1
InChI=1S/C17H13NO/c19-17-8-4-7-16-15(17)12-11-14(18-16)10-9-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-8H2
XOUDFZJCSDKXLG-UHFFFAOYSA-N
CSID:9554540, http://www.chemspider.com/Chemical-Structure.9554540.html (accessed 08:14, Jun 17, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.24 (Adapted Stein & Brown method) Melting Pt (deg C): 162.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-007 (Modified Grain method) Subcooled liquid VP: 1.21E-005 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): 28.15 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 315.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.98E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.387E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -8.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6648 Biowin2 (Non-Linear Model) : 0.4458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3632 (weeks-months) Biowin4 (Primary Survey Model) : 3.3863 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1020 Biowin6 (MITI Non-Linear Model): 0.0452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2736 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): 0.00161 Pa (1.21E-005 mm Hg) Log Koa (Koawin est ): 11.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00186 Octanol/air (Koa) model: 0.184 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0629 Mackay model : 0.129 Octanol/air (Koa) model: 0.936 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9230 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.675 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 Hrs Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.162E+004 Log Koc: 4.335 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 = 1.110 (BCF = 12.89) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 8.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.025E+007 hours (4.272E+005 days) Half-Life from Model Lake : 1.119E+008 hours (4.66E+006 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.000722 6.59 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.737 8.1e+003 0 Persistence Time: 1.83e+003 hr
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