3-(3,4-Dimethoxyphenyl)-1,6,7-trimethoxy-1H-isochromene
COc1ccc(cc1OC)C2=Cc3cc(c(cc3C(O2)OC)OC)OC
InChI=1S/C20H22O6/c1-21-15-7-6-12(8-17(15)22-2)16-9-13-10-18(23-3)19(24-4)11-14(13)20(25-5)26-16/h6-11,20H,1-5H3
OEQIXJWZYGZSCY-UHFFFAOYSA-N
CSID:3073384, http://www.chemspider.com/Chemical-Structure.3073384.html (accessed 02:17, Apr 20, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.03 (Adapted Stein & Brown method) Melting Pt (deg C): 180.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-008 (Modified Grain method) Subcooled liquid VP: 7.75E-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): 26.55 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.339E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -9.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4098 Biowin2 (Non-Linear Model) : 0.5135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1573 (months ) Biowin4 (Primary Survey Model) : 3.6197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4694 Biowin6 (MITI Non-Linear Model): 0.1474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1182 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): 0.000103 Pa (7.75E-007 mm Hg) Log Koa (Koawin est ): 12.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.029 Octanol/air (Koa) model: 1.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.512 Mackay model : 0.699 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.1961 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.701 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 126.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.097 Min Fraction sorbed to airborne particulates (phi): 0.605 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3394 Log Koc: 3.531 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 = 1.389 (BCF = 24.5) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 3.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.658E+008 hours (1.524E+007 days) Half-Life from Model Lake : 3.991E+009 hours (1.663E+008 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 3.91e-005 0.189 1000 Water 12.6 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.164 1.3e+004 0 Persistence Time: 2.51e+003 hr
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