- 1 of 2 defined stereocentres
(2S)-5,7-Dihydroxy-8-(5-hydroxy-2-isopropenyl-5-methylhexyl)-2-(2-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
O=C2c3c(O[C@H](c1ccccc1O)C2)c(c(O)cc3O)CC(C(=C)\C)CCC(O)(C)C
InChI=1S/C25H30O6/c1-14(2)15(9-10-25(3,4)30)11-17-19(27)12-20(28)23-21(29)13-22(31-24(17)23)16-7-5-6-8-18(16)26/h5-8,12,15,22,26-28,30H,1,9-11,13H2,2-4H3/t15?,22-/m0/s1
PMFICSJNAUBMIQ-CEISFSOZSA-N
CSID:8773887, http://www.chemspider.com/Chemical-Structure.8773887.html (accessed 17:03, Apr 19, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.16 (Adapted Stein & Brown method) Melting Pt (deg C): 253.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-015 (Modified Grain method) Subcooled liquid VP: 3.46E-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): 0.2598 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9377 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.398E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -18.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9014 Biowin2 (Non-Linear Model) : 0.5811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0582 (months ) Biowin4 (Primary Survey Model) : 3.1844 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0737 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6554 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): 4.61E-011 Pa (3.46E-013 mm Hg) Log Koa (Koawin est ): 24.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+004 Octanol/air (Koa) model: 3.2E+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 = 310.0062 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.842 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 8.126E+004 Log Koc: 4.910 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 = 2.965 (BCF = 922.2) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 1.33E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.091E+016 hours (3.788E+015 days) Half-Life from Model Lake : 9.918E+017 hours (4.132E+016 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 1.62e-007 0.799 1000 Water 2.8 1.44e+003 1000 Soil 53 2.88e+003 1000 Sediment 44.2 1.3e+004 0 Persistence Time: 4.97e+003 hr
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