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2-(4-Chlorophenyl)-2-oxoethyl 9-anthracenecarboxylate
c1ccc2c(c1)cc3ccccc3c2C(=O)OCC(=O)c4ccc(cc4)Cl
InChI=1S/C23H15ClO3/c24-18-11-9-15(10-12-18)21(25)14-27-23(26)22-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)22/h1-13H,14H2
PFLUABMAOWUZRZ-UHFFFAOYSA-N
CSID:4179900, http://www.chemspider.com/Chemical-Structure.4179900.html (accessed 16:15, May 23, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.79 (Adapted Stein & Brown method) Melting Pt (deg C): 219.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69E-011 (Modified Grain method) Subcooled liquid VP: 1.16E-008 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): 0.004926 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-010 atm-m3/mole Group Method: 4.77E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.702E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -8.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5677 Biowin2 (Non-Linear Model) : 0.3312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2820 (weeks-months) Biowin4 (Primary Survey Model) : 3.3484 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2209 Biowin6 (MITI Non-Linear Model): 0.0376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0008 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): 1.55E-006 Pa (1.16E-008 mm Hg) Log Koa (Koawin est ): 13.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94 Octanol/air (Koa) model: 12.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3018 E-12 cm3/molecule-sec Half-Life = 0.699 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.119E+005 Log Koc: 5.049 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.823 (BCF = 664.8) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 2.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.907E+006 hours (2.045E+005 days) Half-Life from Model Lake : 5.353E+007 hours (2.23E+006 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.07 16.8 1000 Water 4.9 900 1000 Soil 52.3 1.8e+003 1000 Sediment 42.7 8.1e+003 0 Persistence Time: 2.71e+003 hr
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