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2-(Pentamethylbenzoyl)benzoyl chloride
Cc1c(c(c(c(c1C)C)C(=O)c2ccccc2C(=O)Cl)C)C
InChI=1S/C19H19ClO2/c1-10-11(2)13(4)17(14(5)12(10)3)18(21)15-8-6-7-9-16(15)19(20)22/h6-9H,1-5H3
USBANWCHROMYSI-UHFFFAOYSA-N
CSID:2057005, http://www.chemspider.com/Chemical-Structure.2057005.html (accessed 23:46, Jul 5, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.58 (Adapted Stein & Brown method) Melting Pt (deg C): 160.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-007 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 0.2837 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.77E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.190E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -5.498 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8779 Biowin2 (Non-Linear Model) : 0.7253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1067 (months ) Biowin4 (Primary Survey Model) : 3.0287 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1335 Biowin6 (MITI Non-Linear Model): 0.0238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7964 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): 0.000489 Pa (3.67E-006 mm Hg) Log Koa (Koawin est ): 10.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00613 Octanol/air (Koa) model: 0.0165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.181 Mackay model : 0.329 Octanol/air (Koa) model: 0.569 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.9518 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4322 Log Koc: 3.636 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 = 2.562 (BCF = 364.6) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 7.77E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+004 hours (557.1 days) Half-Life from Model Lake : 1.46E+005 hours (6084 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.0663 5.24 1000 Water 6.13 1.44e+003 1000 Soil 56.2 2.88e+003 1000 Sediment 37.6 1.3e+004 0 Persistence Time: 2.87e+003 hr
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