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- Double-bond stereo
2-(2,4-Dihydroxyphenyl)-6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-4H-chromen-4-one
CC(=CCC/C(=C/Cc1c(cc2c(c1O)c(=O)cc(o2)c3ccc(cc3O)O)O)/C)C
InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)17-10-8-16(26)11-19(17)27/h5,7-8,10-13,26-28,30H,4,6,9H2,1-3H3/b15-7+
CNACUOPDTBOMCZ-VIZOYTHASA-N
CSID:10211473, http://www.chemspider.com/Chemical-Structure.10211473.html (accessed 17:41, Apr 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) = 7.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.04 (Adapted Stein & Brown method) Melting Pt (deg C): 266.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-016 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 0.008635 log Kow used: 7.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023308 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 : 8.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.813E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.01 (KowWin est) Log Kaw used: -17.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2031 Biowin2 (Non-Linear Model) : 0.9533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3356 (weeks-months) Biowin4 (Primary Survey Model) : 3.3833 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1209 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0343 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): 2.63E-011 Pa (1.97E-013 mm Hg) Log Koa (Koawin est ): 24.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+005 Octanol/air (Koa) model: 7.57E+011 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 = 408.4146 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.856 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 : 3.401E+006 Log Koc: 6.532 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 = 3.951 (BCF = 8932) log Kow used: 7.01 (estimated) Volatilization from Water: Henry LC: 8.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.482E+016 hours (6.175E+014 days) Half-Life from Model Lake : 1.617E+017 hours (6.737E+015 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 2.32e-006 0.196 1000 Water 1.78 900 1000 Soil 41.1 1.8e+003 1000 Sediment 57.1 8.1e+003 0 Persistence Time: 4e+003 hr
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