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- Double-bond stereo
(2Z)-6-Hydroxy-7-methyl-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one
Cc1c(ccc2c1O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C2=O)O
InChI=1S/C19H18O6/c1-10-13(20)6-5-12-17(21)14(25-18(10)12)7-11-8-15(22-2)19(24-4)16(9-11)23-3/h5-9,20H,1-4H3/b14-7-
PVQQXAIZQYVNCS-AUWJEWJLSA-N
CSID:1413686, http://www.chemspider.com/Chemical-Structure.1413686.html (accessed 17:14, Apr 23, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.21 (Adapted Stein & Brown method) Melting Pt (deg C): 201.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-010 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 60.61 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.501E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -12.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2895 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1692 (months ) Biowin4 (Primary Survey Model) : 3.6112 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7383 Biowin6 (MITI Non-Linear Model): 0.5323 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1712 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): 2E-006 Pa (1.5E-008 mm Hg) Log Koa (Koawin est ): 15.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5 Octanol/air (Koa) model: 1.22E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.1798 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.93E+004 Log Koc: 4.467 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 = 0.836 (BCF = 6.861) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 6.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.782E+011 hours (7.424E+009 days) Half-Life from Model Lake : 1.944E+012 hours (8.099E+010 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 2.45e-006 0.775 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.32 1.3e+004 0 Persistence Time: 2.72e+003 hr
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