Try beta.chemspider
- 3 of 3 defined stereocentres
(4aS,9R,9aS)-4a-Hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-xanthene-1,8(2H)-dione
CC1(CC2=C([C@H]([C@H]3C(=O)CC(C[C@@]3(O2)O)(C)C)c4ccccc4OC)C(=O)C1)C
InChI=1S/C24H30O5/c1-22(2)10-15(25)20-18(12-22)29-24(27)13-23(3,4)11-16(26)21(24)19(20)14-8-6-7-9-17(14)28-5/h6-9,19,21,27H,10-13H2,1-5H3/t19-,21-,24+/m1/s1
NMOVZZLGMACDGB-ZYKOEDHHSA-N
CSID:5025225, http://www.chemspider.com/Chemical-Structure.5025225.html (accessed 14:28, Jun 16, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.57 (Adapted Stein & Brown method) Melting Pt (deg C): 216.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-012 (Modified Grain method) Subcooled liquid VP: 1.1E-010 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): 12.91 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.102E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -13.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1411 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4956 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7669 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2781 Biowin6 (MITI Non-Linear Model): 0.0376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3312 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): 1.47E-008 Pa (1.1E-010 mm Hg) Log Koa (Koawin est ): 17.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 205 Octanol/air (Koa) model: 2.55E+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 = 176.9388 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min 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 : 72.4 Log Koc: 1.860 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 = 1.910 (BCF = 81.21) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 5.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.019E+012 hours (8.411E+010 days) Half-Life from Model Lake : 2.202E+013 hours (9.175E+011 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 1.22e-005 0.492 1000 Water 5.1 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.409 3.89e+004 0 Persistence Time: 7.39e+003 hr
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