Try beta.chemspider
2-Chloro-1,3-bis(4-methylphenyl)-1,3-propanedione
Cc1ccc(cc1)C(=O)C(C(=O)c2ccc(cc2)C)Cl
InChI=1S/C17H15ClO2/c1-11-3-7-13(8-4-11)16(19)15(18)17(20)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3
WKKIODIAOMSUHK-UHFFFAOYSA-N
CSID:12539487, http://www.chemspider.com/Chemical-Structure.12539487.html (accessed 13:19, Jun 10, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.74 (Adapted Stein & Brown method) Melting Pt (deg C): 136.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.95E-007 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 8.5 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.264 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.417E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -7.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6226 Biowin2 (Non-Linear Model) : 0.0649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1976 (months ) Biowin4 (Primary Survey Model) : 3.1519 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1936 Biowin6 (MITI Non-Linear Model): 0.0374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6352 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): 0.00176 Pa (1.32E-005 mm Hg) Log Koa (Koawin est ): 11.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0017 Octanol/air (Koa) model: 0.0659 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.058 Mackay model : 0.12 Octanol/air (Koa) model: 0.841 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9671 E-12 cm3/molecule-sec Half-Life = 1.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.877 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1486 Log Koc: 3.172 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 = 1.378 (BCF = 23.89) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 5.61E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.767E+006 hours (7.364E+004 days) Half-Life from Model Lake : 1.928E+007 hours (8.033E+005 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00282 25.8 1000 Water 8.78 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.57 1.3e+004 0 Persistence Time: 2.87e+003 hr
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