Methyl 2,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-3-furancarboxylate
COc1cc(cc(c1OC)OC)C2CC(=C(O2)c3cc(c(c(c3)OC)OC)OC)C(=O)OC
InChI=1S/C24H28O9/c1-26-17-8-13(9-18(27-2)22(17)30-5)16-12-15(24(25)32-7)21(33-16)14-10-19(28-3)23(31-6)20(11-14)29-4/h8-11,16H,12H2,1-7H3
ZDEGVSSGWFFBAQ-UHFFFAOYSA-N
CSID:318722, http://www.chemspider.com/Chemical-Structure.318722.html (accessed 22:36, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.73 (Adapted Stein & Brown method) Melting Pt (deg C): 225.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-011 (Modified Grain method) Subcooled liquid VP: 5.75E-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): 5.86 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28188 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.19E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.260E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -13.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1466 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9644 (months ) Biowin4 (Primary Survey Model) : 3.8653 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9045 Biowin6 (MITI Non-Linear Model): 0.6508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7931 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): 7.67E-007 Pa (5.75E-009 mm Hg) Log Koa (Koawin est ): 16.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91 Octanol/air (Koa) model: 3.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.2962 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.028 Min Ozone Reaction: OVERALL Ozone Rate Constant = 68.249992 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.758E+005 Log Koc: 5.245 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.409 (BCF = 25.64) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 9.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.367E+012 hours (5.696E+010 days) Half-Life from Model Lake : 1.491E+013 hours (6.214E+011 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 1.14e-006 0.284 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.171 1.3e+004 0 Persistence Time: 2.54e+003 hr
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