Try beta.chemspider
- 6 of 9 defined stereocentres
Methyl [(2aR,5aR,6S,6aR,9aS,10aS)-9-(3-furyl)-2a,5a,6a,9a-tetramethyl-2,5-dioxo-2a,5a,6,6a,6b,7,9a,10a,10b,10c-decahydro-2H,5H-cyclopenta[b]furo[2',3',4':4,5]naphtho[2,3-d]furan-6-yl]acetate
C[C@@]12C=CC(=O)[C@]3(C1C([C@@H]4[C@]([C@@H]3CC(=O)OC)(C5CC=C([C@]5(O4)C)c6ccoc6)C)OC2=O)C
InChI=1S/C27H30O7/c1-24-10-8-18(28)26(3)17(12-19(29)31-5)25(2)16-7-6-15(14-9-11-32-13-14)27(16,4)34-22(25)20(21(24)26)33-23(24)30/h6,8-11,13,16-17,20-22H,7,12H2,1-5H3/t16?,17-,20?,21?,22+,24+,25-,26-,27+/m0/s1
IRESGHGLWNDNSP-LPKJIMOMSA-N
CSID:17243323, http://www.chemspider.com/Chemical-Structure.17243323.html (accessed 05:44, Jun 1, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.95 (Adapted Stein & Brown method) Melting Pt (deg C): 237.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-012 (Modified Grain method) Subcooled liquid VP: 1.22E-009 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): 25.04 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90402 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 : 8.91E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.530E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -12.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2024 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5690 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9868 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5780 Biowin6 (MITI Non-Linear Model): 0.0405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6078 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): 1.63E-007 Pa (1.22E-009 mm Hg) Log Koa (Koawin est ): 14.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.4 Octanol/air (Koa) model: 61.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.8302 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.825000 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.989 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.032E+004 Log Koc: 4.014 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 = 0.806 (BCF = 6.391) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 8.91E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.419E+011 hours (5.914E+009 days) Half-Life from Model Lake : 1.548E+012 hours (6.451E+010 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 4.79e-005 0.744 1000 Water 24.5 4.32e+003 1000 Soil 75.4 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.9e+003 hr
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