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Methyl 4-({7-[(dimethylcarbamoyl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
CN(C)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)C(=O)OC
InChI=1S/C20H17NO7/c1-21(2)20(24)28-14-8-9-15-16(10-14)26-11-17(18(15)22)27-13-6-4-12(5-7-13)19(23)25-3/h4-11H,1-3H3
WCPXDNDJZZBPNQ-UHFFFAOYSA-N
CSID:1251717, http://www.chemspider.com/Chemical-Structure.1251717.html (accessed 02:02, Jul 7, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.77 (Adapted Stein & Brown method) Melting Pt (deg C): 185.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-009 (Modified Grain method) Subcooled liquid VP: 1.06E-007 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): 30.4 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.632 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 : 1.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.684E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -12.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0894 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3068 (weeks-months) Biowin4 (Primary Survey Model) : 3.8493 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4450 Biowin6 (MITI Non-Linear Model): 0.2193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0082 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): 1.41E-005 Pa (1.06E-007 mm Hg) Log Koa (Koawin est ): 14.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.212 Octanol/air (Koa) model: 107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.885 Mackay model : 0.944 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.4985 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.054 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.32 Log Koc: 1.647 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.199E-002 L/mol-sec Kb Half-Life at pH 8: 191.058 days Kb Half-Life at pH 7: 5.231 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.359 (BCF = 2.284) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 1.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.948E+010 hours (2.895E+009 days) Half-Life from Model Lake : 7.579E+011 hours (3.158E+010 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 1.58e-006 2.48 1000 Water 16.3 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 1.64e+003 hr
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