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- Double-bond stereo
- 4 of 4 defined stereocentres
(3aS,5S,6aS)-5,6a-Diethyl-5-[(4R,5E)-4-ethyl-5-octen-1-yl]tetrahydrofuro[3,2-b]furan-2(3H)-one
CC[C@H](CCC[C@]1(C[C@]2(CC)OC(=O)C[C@@H]2O1)CC)\C=C\CC
InChI=1S/C20H34O3/c1-5-9-11-16(6-2)12-10-13-19(7-3)15-20(8-4)17(22-19)14-18(21)23-20/h9,11,16-17H,5-8,10,12-15H2,1-4H3/b11-9+/t16-,17-,19-,20-/m0/s1
GKZHMTFVZHATJD-GJGJKQEWSA-N
CSID:9242399, http://www.chemspider.com/Chemical-Structure.9242399.html (accessed 04:20, Jun 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.11 (Adapted Stein & Brown method) Melting Pt (deg C): 138.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-007 (Modified Grain method) Subcooled liquid VP: 6.24E-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): 0.2936 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.091462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.446E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -3.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1614 Biowin2 (Non-Linear Model) : 0.0742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4921 (weeks-months) Biowin4 (Primary Survey Model) : 3.5639 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5943 Biowin6 (MITI Non-Linear Model): 0.4348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8853 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): 0.000832 Pa (6.24E-006 mm Hg) Log Koa (Koawin est ): 9.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00361 Octanol/air (Koa) model: 0.000266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: 0.0208 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.4864 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 91.0864 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.409 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8194 Log Koc: 3.913 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 = 3.347 (BCF = 2226) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 4.11E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 257.6 hours (10.74 days) Half-Life from Model Lake : 2961 hours (123.4 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.66 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0369 1.25 1000 Water 9.28 900 1000 Soil 53.9 1.8e+003 1000 Sediment 36.8 8.1e+003 0 Persistence Time: 1.62e+003 hr
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