5-(2,4-Dimethoxybenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CC1(OC(=O)C(=Cc2ccc(cc2OC)OC)C(=O)O1)C
InChI=1S/C15H16O6/c1-15(2)20-13(16)11(14(17)21-15)7-9-5-6-10(18-3)8-12(9)19-4/h5-8H,1-4H3
NBNUULGFIFJPQX-UHFFFAOYSA-N
CSID:601128, http://www.chemspider.com/Chemical-Structure.601128.html (accessed 12:42, Apr 19, 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) = 6.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.44 (Adapted Stein & Brown method) Melting Pt (deg C): 174.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-008 (Modified Grain method) Subcooled liquid VP: 4.04E-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): 0.01466 log Kow used: 6.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.076 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.964E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.99 (KowWin est) Log Kaw used: -9.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0366 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5053 (weeks-months) Biowin4 (Primary Survey Model) : 3.8848 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0206 Biowin6 (MITI Non-Linear Model): 0.9235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5235 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): 5.39E-005 Pa (4.04E-007 mm Hg) Log Koa (Koawin est ): 16.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0557 Octanol/air (Koa) model: 4.62E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.668 Mackay model : 0.817 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.6390 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 91.49 Log Koc: 1.961 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 = 4.681 (BCF = 4.794e+004) log Kow used: 6.99 (estimated) Volatilization from Water: Henry LC: 1.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.882E+007 hours (3.284E+006 days) Half-Life from Model Lake : 8.598E+008 hours (3.583E+007 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.000156 1.11 1000 Water 1.79 900 1000 Soil 41.1 1.8e+003 1000 Sediment 57.1 8.1e+003 0 Persistence Time: 3.98e+003 hr
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