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2-Amino-4-(3-ethoxy-4-hydroxyphenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CCOc1cc(ccc1O)C2c3c(cc(oc3=O)C)OC(=C2C#N)N
InChI=1S/C18H16N2O5/c1-3-23-13-7-10(4-5-12(13)21)15-11(8-19)17(20)25-14-6-9(2)24-18(22)16(14)15/h4-7,15,21H,3,20H2,1-2H3
CXQOLGOHAUGGBE-UHFFFAOYSA-N
CSID:2115859, http://www.chemspider.com/Chemical-Structure.2115859.html (accessed 06:38, May 13, 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) = 0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.75 (Adapted Stein & Brown method) Melting Pt (deg C): 233.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-012 (Modified Grain method) Subcooled liquid VP: 2.06E-010 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): 1.992e+004 log Kow used: 0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4457e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Allylic/Vinyl Nitriles Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.630E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.34 (KowWin est) Log Kaw used: -13.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1756 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4441 (weeks-months) Biowin4 (Primary Survey Model) : 3.6023 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4806 Biowin6 (MITI Non-Linear Model): 0.1110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6124 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): 2.75E-008 Pa (2.06E-010 mm Hg) Log Koa (Koawin est ): 13.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 109 Octanol/air (Koa) model: 8.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.8215 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.734 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.279373 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.141 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 827.5 Log Koc: 2.918 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.34 (estimated) Volatilization from Water: Henry LC: 1.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.06E+011 hours (2.941E+010 days) Half-Life from Model Lake : 7.701E+012 hours (3.209E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00014 0.519 1000 Water 45 900 1000 Soil 54.9 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
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