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3-(3,4-Dimethoxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl dimethylcarbamate
CN(C)C(=O)Oc1cc(c2c(c1)occ(c2=O)c3ccc(c(c3)OC)OC)O
InChI=1S/C20H19NO7/c1-21(2)20(24)28-12-8-14(22)18-17(9-12)27-10-13(19(18)23)11-5-6-15(25-3)16(7-11)26-4/h5-10,22H,1-4H3
YSTPEOYYIFNEEH-UHFFFAOYSA-N
CSID:17472952, http://www.chemspider.com/Chemical-Structure.17472952.html (accessed 05:59, Jul 6, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.25 (Adapted Stein & Brown method) Melting Pt (deg C): 219.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-011 (Modified Grain method) Subcooled liquid VP: 1.45E-009 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): 36.4 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.700E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -14.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1620 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1604 (months ) Biowin4 (Primary Survey Model) : 3.7342 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3387 Biowin6 (MITI Non-Linear Model): 0.1012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1900 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): 1.93E-007 Pa (1.45E-009 mm Hg) Log Koa (Koawin est ): 17.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.5 Octanol/air (Koa) model: 3.03E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.9542 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 865.3 Log Koc: 2.937 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.061E-005 L/mol-sec Kb Half-Life at pH 8: 717.616 years Kb Half-Life at pH 7: 7176.159 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.800 (BCF = 6.309) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 2.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.297E+012 hours (2.207E+011 days) Half-Life from Model Lake : 5.778E+013 hours (2.408E+012 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 9.72e-007 0.766 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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