Try beta.chemspider
6-(4-Chlorophenyl)-4,6-dioxohexanoic acid
O=C(c1ccc(Cl)cc1)CC(=O)CCC(=O)O
InChI=1S/C12H11ClO4/c13-9-3-1-8(2-4-9)11(15)7-10(14)5-6-12(16)17/h1-4H,5-7H2,(H,16,17)
PXNQAEKERWTPQO-UHFFFAOYSA-N
CSID:9076465, http://www.chemspider.com/Chemical-Structure.9076465.html (accessed 12:07, Apr 28, 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) = 1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.98 (Adapted Stein & Brown method) Melting Pt (deg C): 147.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-007 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 7805 log Kow used: 1.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.332E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.00 (KowWin est) Log Kaw used: -11.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5302 Biowin2 (Non-Linear Model) : 0.0528 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7494 (weeks-months) Biowin4 (Primary Survey Model) : 3.6561 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5584 Biowin6 (MITI Non-Linear Model): 0.3834 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4669 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): 0.00184 Pa (1.38E-005 mm Hg) Log Koa (Koawin est ): 12.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00163 Octanol/air (Koa) model: 1.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0556 Mackay model : 0.115 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8893 E-12 cm3/molecule-sec Half-Life = 1.816 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.00 (estimated) Volatilization from Water: Henry LC: 4.83E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.934E+010 hours (8.06E+008 days) Half-Life from Model Lake : 2.11E+011 hours (8.793E+009 days) Removal In Wastewater Treatment: Total removal: 1.89 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 6.69e-007 43.6 1000 Water 40.6 900 1000 Soil 59.3 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.06e+003 hr
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