- 7 of 7 defined stereocentres
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylpropanoate
C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C(C)C
InChI=1S/C24H34O6/c1-12(2)20(27)30-23-9-14(4)24(29)16(18(23)21(23,5)6)8-15(11-25)10-22(28)17(24)7-13(3)19(22)26/h7-8,12,14,16-18,25,28-29H,9-11H2,1-6H3/t14-,16+,17-,18-,22-,23+,24-/m1/s1
QSTFRCUXCBXJAW-CYZOKXGXSA-N
CSID:96993, http://www.chemspider.com/Chemical-Structure.96993.html (accessed 13:27, Mar 28, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.96 (Adapted Stein & Brown method) Melting Pt (deg C): 221.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-014 (Modified Grain method) Subcooled liquid VP: 4.57E-012 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): 7.725 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.581E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -8.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1523 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7035 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9663 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4629 Biowin6 (MITI Non-Linear Model): 0.0385 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4347 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): 6.09E-010 Pa (4.57E-012 mm Hg) Log Koa (Koawin est ): 11.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+003 Octanol/air (Koa) model: 0.0421 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.771 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.0363 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 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 : 223.4 Log Koc: 2.349 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.126E-002 L/mol-sec Kb Half-Life at pH 8: 1.033 years Kb Half-Life at pH 7: 10.332 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.539 (BCF = 34.57) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.033E+007 hours (4.302E+005 days) Half-Life from Model Lake : 1.126E+008 hours (4.694E+006 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.00515 0.376 1000 Water 10.7 4.32e+003 1000 Soil 89.1 8.64e+003 1000 Sediment 0.24 3.89e+004 0 Persistence Time: 3.44e+003 hr
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