1,3-Benzodioxol-5-yl[4-(3,4,5-trimethoxybenzoyl)-3-furyl]methanone
COc1cc(cc(c1OC)OC)C(=O)c2cocc2C(=O)c3ccc4c(c3)OCO4
InChI=1S/C22H18O8/c1-25-18-7-13(8-19(26-2)22(18)27-3)21(24)15-10-28-9-14(15)20(23)12-4-5-16-17(6-12)30-11-29-16/h4-10H,11H2,1-3H3
VYYTXYSWNCYNIT-UHFFFAOYSA-N
CSID:248990, http://www.chemspider.com/Chemical-Structure.248990.html (accessed 09:48, Apr 18, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.55 (Adapted Stein & Brown method) Melting Pt (deg C): 222.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.42E-011 (Modified Grain method) Subcooled liquid VP: 8.26E-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): 4.481 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.736E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -14.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2254 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9567 (months ) Biowin4 (Primary Survey Model) : 3.5968 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7814 Biowin6 (MITI Non-Linear Model): 0.5236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0844 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): 1.1E-006 Pa (8.26E-009 mm Hg) Log Koa (Koawin est ): 17.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72 Octanol/air (Koa) model: 6.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.6638 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.038 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.863E+004 Log Koc: 4.587 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 = 0.958 (BCF = 9.072) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 1.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.06E+012 hours (2.942E+011 days) Half-Life from Model Lake : 7.702E+013 hours (3.209E+012 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 1.31e-007 2.08 1000 Water 9.8 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.439 1.3e+004 0 Persistence Time: 2.77e+003 hr
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