Try beta.chemspider
1,2-Bis(4-methylphenyl)-2-oxoethyl [(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
Cc1ccc(cc1)C(C(=O)c2ccc(cc2)C)OC(=O)COc3ccc4c(cc(=O)oc4c3)C
InChI=1S/C28H24O6/c1-17-4-8-20(9-5-17)27(31)28(21-10-6-18(2)7-11-21)34-26(30)16-32-22-12-13-23-19(3)14-25(29)33-24(23)15-22/h4-15,28H,16H2,1-3H3
BOCVESHKNCXWQD-UHFFFAOYSA-N
CSID:3281069, http://www.chemspider.com/Chemical-Structure.3281069.html (accessed 05:49, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.15 (Adapted Stein & Brown method) Melting Pt (deg C): 257.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-013 (Modified Grain method) Subcooled liquid VP: 9.3E-011 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): 0.6381 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.532E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -8.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6474 Biowin2 (Non-Linear Model) : 0.8762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2899 (weeks-months) Biowin4 (Primary Survey Model) : 3.4780 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3742 Biowin6 (MITI Non-Linear Model): 0.0670 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2909 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): 1.24E-008 Pa (9.3E-011 mm Hg) Log Koa (Koawin est ): 12.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 242 Octanol/air (Koa) model: 0.855 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.9844 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8733 Log Koc: 3.941 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 = 1.460 (BCF = 28.84) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 5.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.242E+007 hours (9.341E+005 days) Half-Life from Model Lake : 2.446E+008 hours (1.019E+007 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.0311 0.751 1000 Water 17 900 1000 Soil 79.8 1.8e+003 1000 Sediment 3.17 8.1e+003 0 Persistence Time: 1.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight