Try beta.chemspider
- 6 of 6 defined stereocentres
(3aR,4S,6aR,9S,9aS,9bS)-9-Hydroxy-9-methyl-3,6-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-4-yl acetate
CC(=O)O[C@H]1CC(=C)[C@@H]2CC[C@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O
InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13+,14-,15-,17-/m0/s1
BOGLHGTVFPSTPV-XSNIPSOOSA-N
CSID:118084, http://www.chemspider.com/Chemical-Structure.118084.html (accessed 08:40, May 13, 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) = 1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.16 (Adapted Stein & Brown method) Melting Pt (deg C): 157.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-009 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 2932 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.533E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -9.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7661 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5905 (weeks-months) Biowin4 (Primary Survey Model) : 3.7102 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7028 Biowin6 (MITI Non-Linear Model): 0.3074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2295 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): 7.71E-006 Pa (5.78E-008 mm Hg) Log Koa (Koawin est ): 10.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.389 Octanol/air (Koa) model: 0.00706 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 0.361 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.5324 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.372 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 Hrs Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.27 Log Koc: 1.921 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 = 0.287 (BCF = 1.937) log Kow used: 1.28 (estimated) Volatilization from Water: Henry LC: 1.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.326E+007 hours (2.636E+006 days) Half-Life from Model Lake : 6.901E+008 hours (2.875E+007 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00352 2.23 1000 Water 37 900 1000 Soil 62.9 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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