- 2 of 2 defined stereocentres
(8R,9R)-5-Hydroxy-8,9-dimethyl-6-(3-methyl-2-buten-1-yl)-4-phenyl-8,9-dihydro-2H,10H-pyrano[2,3-f]chromene-2,10-dione
C[C@@H]1[C@H](OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C(=C2CC=C(C)C)O)C
InChI=1S/C25H24O5/c1-13(2)10-11-17-23(28)20-18(16-8-6-5-7-9-16)12-19(26)30-25(20)21-22(27)14(3)15(4)29-24(17)21/h5-10,12,14-15,28H,11H2,1-4H3/t14-,15-/m1/s1
ZJXOEBUGDGYYOO-HUUCEWRRSA-N
CSID:8516627, http://www.chemspider.com/Chemical-Structure.8516627.html (accessed 16:32, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.70 (Adapted Stein & Brown method) Melting Pt (deg C): 249.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.79E-014 (Modified Grain method) Subcooled liquid VP: 2.17E-011 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): 0.8169 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.075E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -12.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1665 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3685 (weeks-months) Biowin4 (Primary Survey Model) : 3.5241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2541 Biowin6 (MITI Non-Linear Model): 0.0239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1076 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): 2.89E-009 Pa (2.17E-011 mm Hg) Log Koa (Koawin est ): 17.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+003 Octanol/air (Koa) model: 4.21E+004 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 = 367.3009 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.967 Min Ozone Reaction: OVERALL Ozone Rate Constant = 68.199997 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.197 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 : 1.052E+005 Log Koc: 5.022 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 = 2.180 (BCF = 151.5) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 9.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.221E+011 hours (5.089E+009 days) Half-Life from Model Lake : 1.333E+012 hours (5.552E+010 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.00291 0.256 1000 Water 10.2 900 1000 Soil 73.6 1.8e+003 1000 Sediment 16.1 8.1e+003 0 Persistence Time: 1.78e+003 hr
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