- 3 of 5 defined stereocentres
(3aS,5S,6aS)-5,6a-Diethyl-5-(4-ethyl-2-methyloctyl)tetrahydrofuro[3,2-b]furan-2(3H)-one
CCC(CCCC)CC(C)C[C@]1(C[C@]2(CC)OC(=O)C[C@@H]2O1)CC
InChI=1S/C21H38O3/c1-6-10-11-17(7-2)12-16(5)14-20(8-3)15-21(9-4)18(23-20)13-19(22)24-21/h16-18H,6-15H2,1-5H3/t16?,17?,18-,20-,21-/m0/s1
FGLNXNIBANRHRG-YULUVSTGSA-N
CSID:8602705, http://www.chemspider.com/Chemical-Structure.8602705.html (accessed 05:42, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.14 (Adapted Stein & Brown method) Melting Pt (deg C): 139.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-007 (Modified Grain method) Subcooled liquid VP: 5.89E-006 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): 0.0679 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-006 atm-m3/mole Group Method: 2.18E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.703E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -3.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1538 Biowin2 (Non-Linear Model) : 0.0600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4567 (weeks-months) Biowin4 (Primary Survey Model) : 3.5407 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5334 Biowin6 (MITI Non-Linear Model): 0.3933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9577 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): 0.000785 Pa (5.89E-006 mm Hg) Log Koa (Koawin est ): 9.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00382 Octanol/air (Koa) model: 0.00075 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.121 Mackay model : 0.234 Octanol/air (Koa) model: 0.0566 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.4916 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.950 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.327E+004 Log Koc: 4.123 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 = 3.835 (BCF = 6832) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 6.21E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 175.3 hours (7.306 days) Half-Life from Model Lake : 2067 hours (86.13 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.85 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.14 7.9 1000 Water 4.56 900 1000 Soil 38.2 1.8e+003 1000 Sediment 57.1 8.1e+003 0 Persistence Time: 2.36e+003 hr
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