- 5 of 5 defined stereocentres
{(1S,4aS,6S,7R,7aS)-6-Hydroxy-7-methyl-1-[(3-methylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl}methyl 3-methylbutanoate
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)CC(C)C)OC(=O)CC(C)C)O
InChI=1S/C20H32O6/c1-11(2)6-17(22)24-9-14-10-25-20(26-18(23)7-12(3)4)19-13(5)16(21)8-15(14)19/h10-13,15-16,19-21H,6-9H2,1-5H3/t13-,15+,16-,19+,20-/m0/s1
XNBHVNRFMHXLMZ-ODLFONTESA-N
CSID:170392, http://www.chemspider.com/Chemical-Structure.170392.html (accessed 05:06, Mar 29, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.02 (Adapted Stein & Brown method) Melting Pt (deg C): 91.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-008 (Modified Grain method) Subcooled liquid VP: 1.08E-007 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): 22.69 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.299E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -9.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7319 Biowin2 (Non-Linear Model) : 0.9740 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8166 (weeks ) Biowin4 (Primary Survey Model) : 3.8937 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6031 Biowin6 (MITI Non-Linear Model): 0.1797 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4074 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 12.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 0.979 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.7609 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.814 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.2 Log Koc: 1.701 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.873E-002 L/mol-sec Kb Half-Life at pH 8: 164.620 days Kb Half-Life at pH 7: 4.507 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.855 (BCF = 71.67) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 1.28E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.78E+007 hours (3.658E+006 days) Half-Life from Model Lake : 9.578E+008 hours (3.991E+007 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.00195 0.511 1000 Water 16.7 360 1000 Soil 82.8 720 1000 Sediment 0.515 3.24e+003 0 Persistence Time: 762 hr
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