2-(Diethylamino)ethyl (4-oxo-2-phenyl-4H-chromen-8-yl)acetate
CCN(CC)CCOC(=O)Cc1cccc2c1oc(cc2=O)c3ccccc3
InChI=1S/C23H25NO4/c1-3-24(4-2)13-14-27-22(26)15-18-11-8-12-19-20(25)16-21(28-23(18)19)17-9-6-5-7-10-17/h5-12,16H,3-4,13-15H2,1-2H3
ZMLZQKCBYPEYMG-UHFFFAOYSA-N
CSID:50346, http://www.chemspider.com/Chemical-Structure.50346.html (accessed 16:22, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.13 (Adapted Stein & Brown method) Melting Pt (deg C): 207.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-010 (Modified Grain method) Subcooled liquid VP: 4.87E-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): 9.322 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57441 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.994E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -11.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8573 Biowin2 (Non-Linear Model) : 0.9746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1126 (months ) Biowin4 (Primary Survey Model) : 3.2325 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3698 Biowin6 (MITI Non-Linear Model): 0.1146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0765 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): 6.49E-006 Pa (4.87E-008 mm Hg) Log Koa (Koawin est ): 15.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.462 Octanol/air (Koa) model: 1.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.9839 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.862 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.958E+004 Log Koc: 4.292 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.685E-001 L/mol-sec Kb Half-Life at pH 8: 29.880 days Kb Half-Life at pH 7: 298.801 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.752 (BCF = 56.5) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+010 hours (4.32E+008 days) Half-Life from Model Lake : 1.131E+011 hours (4.713E+009 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 1.3e-005 1.04 1000 Water 8.09 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight