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2-Chloro-1,3-bis(3,4-dimethylphenyl)-1,3-propanedione
Cc1ccc(cc1C)C(=O)C(C(=O)c2ccc(c(c2)C)C)Cl
InChI=1S/C19H19ClO2/c1-11-5-7-15(9-13(11)3)18(21)17(20)19(22)16-8-6-12(2)14(4)10-16/h5-10,17H,1-4H3
NLKQIZLOYWSMCT-UHFFFAOYSA-N
CSID:12543602, http://www.chemspider.com/Chemical-Structure.12543602.html (accessed 00:06, Jul 6, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.94 (Adapted Stein & Brown method) Melting Pt (deg C): 158.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-007 (Modified Grain method) Subcooled liquid VP: 3.59E-006 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): 0.6775 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.83E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.416E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -7.554 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7186 Biowin2 (Non-Linear Model) : 0.1287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9859 (months ) Biowin4 (Primary Survey Model) : 2.9744 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1766 Biowin6 (MITI Non-Linear Model): 0.0245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1879 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): 0.000479 Pa (3.59E-006 mm Hg) Log Koa (Koawin est ): 12.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00627 Octanol/air (Koa) model: 0.667 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.185 Mackay model : 0.334 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3352 E-12 cm3/molecule-sec Half-Life = 0.867 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.405 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4061 Log Koc: 3.609 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 = 2.221 (BCF = 166.3) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 6.83E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.521E+006 hours (6.337E+004 days) Half-Life from Model Lake : 1.659E+007 hours (6.914E+005 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.00349 20.8 1000 Water 6.63 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.35e+003 hr
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