- Double-bond stereo
6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
O=C\1c3c(O)c(c(O)cc3O/C(=C/1)c2ccc(O)c(OC)c2)C\C=C(/C)CC\C=C(/C)C
InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+
MWGFICMOCSIQMV-LZYBPNLTSA-N
CSID:8247235, http://www.chemspider.com/Chemical-Structure.8247235.html (accessed 14:20, Mar 29, 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) = 7.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.86 (Adapted Stein & Brown method) Melting Pt (deg C): 261.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-015 (Modified Grain method) Subcooled liquid VP: 4.3E-013 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): 0.003871 log Kow used: 7.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01813 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 : 4.62E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.647E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.32 (KowWin est) Log Kaw used: -14.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2125 Biowin2 (Non-Linear Model) : 0.9846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1901 (months ) Biowin4 (Primary Survey Model) : 3.4005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2106 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0520 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): 5.73E-011 Pa (4.3E-013 mm Hg) Log Koa (Koawin est ): 22.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23E+004 Octanol/air (Koa) model: 2.72E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 409.1042 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.824 Min Ozone Reaction: OVERALL Ozone Rate Constant = 96.500000 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.101 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.495E+006 Log Koc: 6.175 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 = 3.533 (BCF = 3412) log Kow used: 7.32 (estimated) Volatilization from Water: Henry LC: 4.62E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.648E+013 hours (1.103E+012 days) Half-Life from Model Lake : 2.888E+014 hours (1.204E+013 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.000318 0.196 1000 Water 1.26 1.44e+003 1000 Soil 40.6 2.88e+003 1000 Sediment 58.1 1.3e+004 0 Persistence Time: 5.87e+003 hr
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