Try beta.chemspider
6-Methyl-3-(4-methylbenzoyl)-4H-chromen-4-one
Cc1ccc(cc1)C(=O)c2coc3ccc(cc3c2=O)C
InChI=1S/C18H14O3/c1-11-3-6-13(7-4-11)17(19)15-10-21-16-8-5-12(2)9-14(16)18(15)20/h3-10H,1-2H3
ACJXLVKLYDNGLE-UHFFFAOYSA-N
CSID:651677, http://www.chemspider.com/Chemical-Structure.651677.html (accessed 09:38, Apr 26, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.32 (Adapted Stein & Brown method) Melting Pt (deg C): 161.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-007 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 10.57 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.331E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -8.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8700 Biowin2 (Non-Linear Model) : 0.8254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3314 (weeks-months) Biowin4 (Primary Survey Model) : 3.3418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4615 Biowin6 (MITI Non-Linear Model): 0.2621 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2548 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): 0.000419 Pa (3.14E-006 mm Hg) Log Koa (Koawin est ): 12.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00717 Octanol/air (Koa) model: 0.401 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.206 Mackay model : 0.364 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.5878 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.242 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.285 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 681.1 Log Koc: 2.833 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 = 1.337 (BCF = 21.71) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 8.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.187E+007 hours (4.945E+005 days) Half-Life from Model Lake : 1.295E+008 hours (5.395E+006 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 0.000795 5.38 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.44 8.1e+003 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight