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5-{[5-(2-Methoxyphenyl)-2-furyl]methylene}-2,2-dimethyl-1,3-dioxane-4,6-dione
CC1(OC(=O)C(=Cc2ccc(o2)c3ccccc3OC)C(=O)O1)C
InChI=1S/C18H16O6/c1-18(2)23-16(19)13(17(20)24-18)10-11-8-9-15(22-11)12-6-4-5-7-14(12)21-3/h4-10H,1-3H3
FDFFLGYHSZRRRL-UHFFFAOYSA-N
CSID:650491, http://www.chemspider.com/Chemical-Structure.650491.html (accessed 03:16, May 15, 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) = 8.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.87 (Adapted Stein & Brown method) Melting Pt (deg C): 204.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-010 (Modified Grain method) Subcooled liquid VP: 1.73E-008 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): 0.001136 log Kow used: 8.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.404E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.04 (KowWin est) Log Kaw used: -9.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8876 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4838 (weeks-months) Biowin4 (Primary Survey Model) : 3.7556 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7424 Biowin6 (MITI Non-Linear Model): 0.6151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1388 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): 2.31E-006 Pa (1.73E-008 mm Hg) Log Koa (Koawin est ): 17.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3 Octanol/air (Koa) model: 3.99E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.3196 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.375 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2632 Log Koc: 3.420 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 = 3.384 (BCF = 2422) log Kow used: 8.04 (estimated) Volatilization from Water: Henry LC: 1.65E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.43E+007 hours (2.679E+006 days) Half-Life from Model Lake : 7.014E+008 hours (2.923E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00342 2.27 1000 Water 1.63 900 1000 Soil 39 1.8e+003 1000 Sediment 59.3 8.1e+003 0 Persistence Time: 3.96e+003 hr
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