3-(1,3-Benzodioxol-5-ylmethyl)-5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromene-6-carbaldehyde
Cc1c2c(c(c(c1OC)C=O)O)c(=O)c(co2)Cc3ccc4c(c3)OCO4
InChI=1S/C20H16O7/c1-10-19(24-2)13(7-21)18(23)16-17(22)12(8-25-20(10)16)5-11-3-4-14-15(6-11)27-9-26-14/h3-4,6-8,23H,5,9H2,1-2H3
SPDCQGQAIRCVFB-UHFFFAOYSA-N
CSID:4590992, http://www.chemspider.com/Chemical-Structure.4590992.html (accessed 14:03, Mar 28, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.55 (Adapted Stein & Brown method) Melting Pt (deg C): 224.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-012 (Modified Grain method) Subcooled liquid VP: 7.51E-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): 5.797 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.632E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -10.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6032 Biowin2 (Non-Linear Model) : 0.9741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2330 (months ) Biowin4 (Primary Survey Model) : 3.5966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7388 Biowin6 (MITI Non-Linear Model): 0.3764 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3504 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): 1E-007 Pa (7.51E-010 mm Hg) Log Koa (Koawin est ): 14.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30 Octanol/air (Koa) model: 187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 523.1082 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.722 Min Ozone Reaction: OVERALL Ozone Rate Constant = 15.327499 E-17 cm3/molecule-sec Half-Life = 0.075 Days (at 7E11 mol/cm3) Half-Life = 1.794 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 : 12.03 Log Koc: 1.080 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 = 1.613 (BCF = 41.06) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 4.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.775E+009 hours (1.156E+008 days) Half-Life from Model Lake : 3.027E+010 hours (1.261E+009 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.0025 0.385 1000 Water 9.48 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 3.62 1.3e+004 0 Persistence Time: 2.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight