- Double-bond stereo
5-Methoxy-2,2-dimethyl-6-[(2E)-2-methyl-2-butenoyl]-10-phenyl-2H,8H-pyrano[2,3-f]chromen-8-one
C/C=C(\C)/C(=O)c1c2c(c(cc(=O)o2)c3ccccc3)c4c(c1OC)C=CC(O4)(C)C
InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+
PMBLOLOJQZPEND-GIDUJCDVSA-N
CSID:4444746, http://www.chemspider.com/Chemical-Structure.4444746.html (accessed 03:45, Apr 20, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.22 (Adapted Stein & Brown method) Melting Pt (deg C): 239.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-012 (Modified Grain method) Subcooled liquid VP: 9.5E-010 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): 0.08535 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038536 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.941E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -10.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9383 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0902 (months ) Biowin4 (Primary Survey Model) : 3.4593 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4606 Biowin6 (MITI Non-Linear Model): 0.0861 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3131 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): 1.27E-007 Pa (9.5E-010 mm Hg) Log Koa (Koawin est ): 15.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.7 Octanol/air (Koa) model: 805 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 318.1956 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.202 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.693748 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 47.566 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.301E+004 Log Koc: 4.634 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 = 2.474 (BCF = 298.2) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 1.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.875E+008 hours (4.114E+007 days) Half-Life from Model Lake : 1.077E+010 hours (4.489E+008 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.00351 0.4 1000 Water 6.27 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 30 1.3e+004 0 Persistence Time: 3.03e+003 hr
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