- 1 of 1 defined stereocentres
(8S)-5-Hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one
CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C
InChI=1S/C25H26O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-12,20,26,28H,10,13H2,1-4H3/t20-/m0/s1
PDTJZCUQXSFLDW-FQEVSTJZSA-N
CSID:8426263, http://www.chemspider.com/Chemical-Structure.8426263.html (accessed 20:19, Mar 28, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.50 (Adapted Stein & Brown method) Melting Pt (deg C): 231.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-013 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 0.6194 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14092 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.913E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -15.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.927 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8108 Biowin2 (Non-Linear Model) : 0.7366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9294 (months ) Biowin4 (Primary Survey Model) : 3.2096 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1473 Biowin6 (MITI Non-Linear Model): 0.0208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5826 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): 4.92E-009 Pa (3.69E-011 mm Hg) Log Koa (Koawin est ): 20.927 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 610 Octanol/air (Koa) model: 2.07E+008 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 = 232.8574 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.591 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 : 3.524E+005 Log Koc: 5.547 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 = 3.112 (BCF = 1294) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 2.58E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.581E+014 hours (1.909E+013 days) Half-Life from Model Lake : 4.997E+015 hours (2.082E+014 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 3.77e-007 0.393 1000 Water 6.35 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 17.4 1.3e+004 0 Persistence Time: 3.44e+003 hr
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