- 3 of 3 defined stereocentres
(7aS,10S,10aR)-9,9-Dimethyl-4-oxo-2-phenyl-7a,9,10,10a-tetrahydro-4H-furo[3',2':4,5]furo[2,3-h]chromen-10-yl acetate
CC(=O)O[C@H]1[C@@H]2[C@@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C
InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21+,22+/m1/s1
XTIQPKJOGKMOSY-HJNYFJLDSA-N
CSID:8583623, http://www.chemspider.com/Chemical-Structure.8583623.html (accessed 13:19, Mar 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.02 (Adapted Stein & Brown method) Melting Pt (deg C): 209.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-010 (Modified Grain method) Subcooled liquid VP: 3.89E-008 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): 54.15 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.052E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -11.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3562 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2336 (months ) Biowin4 (Primary Survey Model) : 3.3106 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1764 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0898 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): 5.19E-006 Pa (3.89E-008 mm Hg) Log Koa (Koawin est ): 13.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.578 Octanol/air (Koa) model: 5.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 318.5951 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.172 Min Ozone Reaction: OVERALL Ozone Rate Constant = 28.600000 E-17 cm3/molecule-sec Half-Life = 0.040 Days (at 7E11 mol/cm3) Half-Life = 57.701 Min Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.31 Log Koc: 1.420 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.210E-003 L/mol-sec Kb Half-Life at pH 8: 18.155 years Kb Half-Life at pH 7: 181.548 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.922 (BCF = 8.364) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 1.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.284E+009 hours (3.452E+008 days) Half-Life from Model Lake : 9.037E+010 hours (3.766E+009 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 3.09e-005 0.438 1000 Water 20.9 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 2e+003 hr
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