Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(2S,3R,4R,4aS,8aR)-2,4,7,8a-Tetramethyl-6-oxo-2,3,4,4a,6,8a-hexahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxy-2-octenoate
CCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@H]([C@H]2[C@@](C=C(C(=O)O2)C)(O[C@H]1C)C)C)O
InChI=1S/C20H30O6/c1-6-7-8-15(21)9-10-16(22)24-17-13(3)18-20(5,26-14(17)4)11-12(2)19(23)25-18/h9-11,13-15,17-18,21H,6-8H2,1-5H3/b10-9+/t13-,14+,15+,17-,18+,20-/m1/s1
QJUKURZOKSVYNB-QMYRPDPQSA-N
CSID:9821057, http://www.chemspider.com/Chemical-Structure.9821057.html (accessed 03:11, Apr 27, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.04 (Adapted Stein & Brown method) Melting Pt (deg C): 183.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-011 (Modified Grain method) Subcooled liquid VP: 1.23E-009 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): 265.7 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Methacrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.936E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -11.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6573 Biowin2 (Non-Linear Model) : 0.9775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9073 (weeks ) Biowin4 (Primary Survey Model) : 4.0123 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7076 Biowin6 (MITI Non-Linear Model): 0.2667 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1452 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): 1.64E-007 Pa (1.23E-009 mm Hg) Log Koa (Koawin est ): 13.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.3 Octanol/air (Koa) model: 12.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.2851 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 101.9451 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.293 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.259 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.706250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-] Half-Life = 16.120 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.59 Log Koc: 1.695 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 = 0.903 (BCF = 7.998) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 5.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.871E+010 hours (7.796E+008 days) Half-Life from Model Lake : 2.041E+011 hours (8.505E+009 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.00101 2.23 1000 Water 22 360 1000 Soil 77.9 720 1000 Sediment 0.0849 3.24e+003 0 Persistence Time: 716 hr
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