- 5 of 5 defined stereocentres
[(1aS,2S,3R,6R,7aR)-3-Acetoxy-6-hydroxy-2,4,6-trimethyl-7-oxo-1,1a,2,3,6,7-hexahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-2-yl]methyl acetate
O=C(O[C@@H]4/C2=C(/C1(CC1)[C@@](O)(C(=O)[C@]23[C@@H](C3)[C@@]4(C)COC(=O)C)C)C)C
InChI=1S/C20H26O6/c1-10-14-15(26-12(3)22)17(4,9-25-11(2)21)13-8-20(13,14)16(23)18(5,24)19(10)6-7-19/h13,15,24H,6-9H2,1-5H3/t13-,15+,17+,18-,20+/m0/s1
FGBJXJIRTUBSNY-URPIHNGPSA-N
CSID:8817759, http://www.chemspider.com/Chemical-Structure.8817759.html (accessed 20:50, Apr 19, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.22 (Adapted Stein & Brown method) Melting Pt (deg C): 164.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-009 (Modified Grain method) Subcooled liquid VP: 7.56E-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): 31.32 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.263E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -8.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1945 Biowin2 (Non-Linear Model) : 0.2101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8077 (months ) Biowin4 (Primary Survey Model) : 3.1468 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8451 Biowin6 (MITI Non-Linear Model): 0.5895 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2020 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): 1.01E-005 Pa (7.56E-008 mm Hg) Log Koa (Koawin est ): 11.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.298 Octanol/air (Koa) model: 0.118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 0.904 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.6322 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.110 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.08 Log Koc: 1.592 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.277E-002 L/mol-sec Kb Half-Life at pH 8: 187.551 days Kb Half-Life at pH 7: 5.135 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.762 (BCF = 57.85) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 8.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.381E+007 hours (5.755E+005 days) Half-Life from Model Lake : 1.507E+008 hours (6.278E+006 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.00504 1.39 1000 Water 10.6 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.43 1.3e+004 0 Persistence Time: 2.52e+003 hr
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