- Double-bond stereo
- 6 of 6 defined stereocentres
6-{(1E,3E,5E)-6-[(2S,3S,3aS,4S,5S,6aR)-5-Ethyl-3,4-dihydroxy-3a,4-dimethylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl}-4-methoxy-5-methyl-2H-pyran-2-one
CC[C@H]1[C@@]([C@@]2([C@@H]([C@@H](O[C@@H]2O1)/C=C/C=C/C=C/c3c(c(cc(=O)o3)OC)C)O)C)(C)O
InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10+/t16-,18-,20+,21+,22+,23+/m0/s1
GPXPJKFETRLRAS-XHACWXDKSA-N
CSID:4531748, http://www.chemspider.com/Chemical-Structure.4531748.html (accessed 08:14, Sep 25, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.34 (Adapted Stein & Brown method) Melting Pt (deg C): 237.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.98E-015 (Modified Grain method) Subcooled liquid VP: 1.18E-012 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): 202.7 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4668.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.624E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -12.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5287 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1243 (months ) Biowin4 (Primary Survey Model) : 3.2663 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2562 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0282 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): 1.57E-010 Pa (1.18E-012 mm Hg) Log Koa (Koawin est ): 13.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+004 Octanol/air (Koa) model: 4.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 400.2715 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.240 Min Ozone Reaction: OVERALL Ozone Rate Constant = 15.860001 E-17 cm3/molecule-sec Half-Life = 0.072 Days (at 7E11 mol/cm3) Half-Life = 1.734 Hrs 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 : 10 Log Koc: 1.000 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 = 0.259 (BCF = 1.818) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 2.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.185E+010 hours (2.16E+009 days) Half-Life from Model Lake : 5.656E+011 hours (2.357E+010 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0242 0.468 1000 Water 45.7 1.44e+003 1000 Soil 54.1 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 856 hr
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