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3-(4-Methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl diethylcarbamate
CCN(CC)C(=O)Oc1ccc2c(c1)oc(c(c2=O)c3ccc(cc3)OC)C
InChI=1S/C22H23NO5/c1-5-23(6-2)22(25)28-17-11-12-18-19(13-17)27-14(3)20(21(18)24)15-7-9-16(26-4)10-8-15/h7-13H,5-6H2,1-4H3
TWEJCNBDNUTTGH-UHFFFAOYSA-N
CSID:577096, http://www.chemspider.com/Chemical-Structure.577096.html (accessed 07:52, Apr 25, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.58 (Adapted Stein & Brown method) Melting Pt (deg C): 207.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-010 (Modified Grain method) Subcooled liquid VP: 5.03E-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): 0.3805 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.663E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -11.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9161 Biowin2 (Non-Linear Model) : 0.9337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1708 (months ) Biowin4 (Primary Survey Model) : 3.6231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2001 Biowin6 (MITI Non-Linear Model): 0.0568 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1341 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): 6.71E-006 Pa (5.03E-008 mm Hg) Log Koa (Koawin est ): 16.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.447 Octanol/air (Koa) model: 3.99E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.9445 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.324 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1011 Log Koc: 3.005 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.625E-006 L/mol-sec Kb Half-Life at pH 8: 2281.877 years Kb Half-Life at pH 7: 2.282E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.085 (BCF = 121.6) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 7.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.481E+010 hours (6.172E+008 days) Half-Life from Model Lake : 1.616E+011 hours (6.733E+009 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 8.21e-006 0.35 1000 Water 7.15 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 3.22e+003 hr
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