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- Double-bond stereo
(2Z)-2-(2,5-Dimethoxybenzylidene)-6-[(2,5-dimethylbenzyl)oxy]-1-benzofuran-3(2H)-one
Cc1ccc(c(c1)COc2ccc3c(c2)O/C(=C\c4cc(ccc4OC)OC)/C3=O)C
InChI=1S/C26H24O5/c1-16-5-6-17(2)19(11-16)15-30-21-7-9-22-24(14-21)31-25(26(22)27)13-18-12-20(28-3)8-10-23(18)29-4/h5-14H,15H2,1-4H3/b25-13-
VHJVOUGNZYFYSG-MXAYSNPKSA-N
CSID:1386735, http://www.chemspider.com/Chemical-Structure.1386735.html (accessed 01:52, May 22, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.13 (Adapted Stein & Brown method) Melting Pt (deg C): 230.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-011 (Modified Grain method) Subcooled liquid VP: 2.94E-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): 0.006126 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00021057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.628E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -9.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1931 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8741 (months ) Biowin4 (Primary Survey Model) : 3.3961 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4800 Biowin6 (MITI Non-Linear Model): 0.1500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6862 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): 3.92E-007 Pa (2.94E-009 mm Hg) Log Koa (Koawin est ): 16.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65 Octanol/air (Koa) model: 4.09E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.0436 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.539 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.131E+006 Log Koc: 6.053 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 = 3.506 (BCF = 3206) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 5.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.298E+008 hours (9.574E+006 days) Half-Life from Model Lake : 2.507E+009 hours (1.044E+008 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.00328 0.764 1000 Water 1.69 1.44e+003 1000 Soil 39.7 2.88e+003 1000 Sediment 58.6 1.3e+004 0 Persistence Time: 5.16e+003 hr
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