- 5 of 5 defined stereocentres
(2R,3R,3aS,4R,6aR)-2-Hydroxy-6a-isopropyl-4-methyl-4-(3-oxobutyl)hexahydro-2H-cyclopenta[b]furan-3-yl 4-hydroxybenzoate
CC(C)[C@]12CC[C@]([C@H]1[C@H]([C@@H](O2)O)OC(=O)c3ccc(cc3)O)(C)CCC(=O)C
InChI=1S/C22H30O6/c1-13(2)22-12-11-21(4,10-9-14(3)23)18(22)17(20(26)28-22)27-19(25)15-5-7-16(24)8-6-15/h5-8,13,17-18,20,24,26H,9-12H2,1-4H3/t17-,18-,20-,21+,22-/m1/s1
NXAOPHXQGPBAHR-FTSHXLFYSA-N
CSID:552673, http://www.chemspider.com/Chemical-Structure.552673.html (accessed 19:16, Oct 1, 2023)
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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.02 (Adapted Stein & Brown method) Melting Pt (deg C): 206.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-012 (Modified Grain method) Subcooled liquid VP: 4.64E-010 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): 114.2 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 241.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-019 atm-m3/mole Group Method: 4.55E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.492E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -16.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3020 Biowin2 (Non-Linear Model) : 0.0228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2374 (months ) Biowin4 (Primary Survey Model) : 3.3436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5335 Biowin6 (MITI Non-Linear Model): 0.1322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0317 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): 6.19E-008 Pa (4.64E-010 mm Hg) Log Koa (Koawin est ): 19.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.5 Octanol/air (Koa) model: 1.09E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.6926 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.481 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 174.6 Log Koc: 2.242 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.396E-004 L/mol-sec Kb Half-Life at pH 8: 157.359 years Kb Half-Life at pH 7: 1573.591 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.624 (BCF = 42.05) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 5.75E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.012E+015 hours (8.384E+013 days) Half-Life from Model Lake : 2.195E+016 hours (9.146E+014 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 7.6e-009 2.96 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.279 1.3e+004 0 Persistence Time: 2.69e+003 hr
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