Try beta.chemspider
- 7 of 8 defined stereocentres
(1R,4bR,5R,6aR,8aS,12bS,14aR)-1-(3-Furyl)-5-hydroxy-4b,7,7,14a-tetramethyl-1,4b,5,6,6a,7,8a,9,12b,13,14,14a-dodecahydro-3H,10H-pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,10-dione
C[C@@]12CC[C@H]3[C@](C1=CC(=O)O[C@H]2c4ccoc4)([C@@H](C[C@@H]5C36COC(=O)C[C@@H]6OC5(C)C)O)C
InChI=1S/C26H32O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,18-19,22,27H,5,7,9,11,13H2,1-4H3/t15-,16-,18+,19-,22-,24+,25+,26?/m0/s1
VNNZUOXOSGRYOD-PAAQMEKRSA-N
CSID:170068, http://www.chemspider.com/Chemical-Structure.170068.html (accessed 01:30, May 3, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.72 (Adapted Stein & Brown method) Melting Pt (deg C): 255.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-016 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 721.2 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.280E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -13.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0458 Biowin2 (Non-Linear Model) : 0.0108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7735 (months ) Biowin4 (Primary Survey Model) : 3.1529 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6456 Biowin6 (MITI Non-Linear Model): 0.1330 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3689 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): 3.32E-011 Pa (2.49E-013 mm Hg) Log Koa (Koawin est ): 14.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E+004 Octanol/air (Koa) model: 32 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 = 170.0932 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.755 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 3021 Log Koc: 3.480 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 = 0.500 (BCF = 3.162) log Kow used: 0.92 (estimated) Volatilization from Water: Henry LC: 1.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.019E+011 hours (3.341E+010 days) Half-Life from Model Lake : 8.748E+012 hours (3.645E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0463 1.49 1000 Water 47.6 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 952 hr
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