Try beta.chemspider
- 4 of 4 defined stereocentres
(4aS,6aR,12aR,12bR)-4a-Hydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-1,4a,5,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,11(4H)-dione
C[C@]12CCC(=O)C([C@@]1(CC[C@@]3([C@@H]2CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)O)(C)C
InChI=1S/C27H32O6/c1-24(2)22(28)10-11-25(3)21-14-18-20(33-26(21,4)12-13-27(24,25)30)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21,30H,10-14H2,1-5H3/t21-,25-,26-,27-/m1/s1
XKDGQMPLQPRTCS-HHPVDLARSA-N
CSID:8679213, http://www.chemspider.com/Chemical-Structure.8679213.html (accessed 01:17, May 18, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.37 (Adapted Stein & Brown method) Melting Pt (deg C): 249.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-015 (Modified Grain method) Subcooled liquid VP: 6.54E-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): 77.09 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.823E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -12.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2381 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4015 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8552 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4466 Biowin6 (MITI Non-Linear Model): 0.0580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2138 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): 8.72E-011 Pa (6.54E-013 mm Hg) Log Koa (Koawin est ): 14.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44E+004 Octanol/air (Koa) model: 128 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 = 177.7157 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 315.900024 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.224 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 : 715.6 Log Koc: 2.855 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 = 0.905 (BCF = 8.035) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 5.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.204E+011 hours (9.185E+009 days) Half-Life from Model Lake : 2.405E+012 hours (1.002E+011 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.00207 0.0821 1000 Water 26.2 4.32e+003 1000 Soil 73.7 8.64e+003 1000 Sediment 0.118 3.89e+004 0 Persistence Time: 1.86e+003 hr
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