Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(2S,3R,4R,4aS,7R,8S,8aS)-8-Acetoxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[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@H]([C@H](C(=O)O2)C)OC(=O)C)(O[C@H]1C)C)C)O
InChI=1S/C22H34O8/c1-7-8-9-16(24)10-11-17(25)28-18-12(2)19-22(6,30-14(18)4)20(27-15(5)23)13(3)21(26)29-19/h10-14,16,18-20,24H,7-9H2,1-6H3/b11-10+/t12-,13-,14+,16+,18-,19+,20+,22+/m1/s1
WLRQVOMHDQWLIH-WMLFUGEISA-N
CSID:9829529, http://www.chemspider.com/Chemical-Structure.9829529.html (accessed 04:23, May 1, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.39 (Adapted Stein & Brown method) Melting Pt (deg C): 168.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-012 (Modified Grain method) Subcooled liquid VP: 2.09E-010 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): 272.5 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.565 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.409E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -13.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8029 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9148 (weeks ) Biowin4 (Primary Survey Model) : 4.1546 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8918 Biowin6 (MITI Non-Linear Model): 0.3619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0995 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): 2.79E-008 Pa (2.09E-010 mm Hg) Log Koa (Koawin est ): 15.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: 993 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.0459 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.7059 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.546 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.498 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] 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 : 466.8 Log Koc: 2.669 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 = 0.558 (BCF = 3.617) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 2.58E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.687E+012 hours (1.953E+011 days) Half-Life from Model Lake : 5.113E+013 hours (2.13E+012 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 2.62e-005 2.91 1000 Water 27.4 360 1000 Soil 72.5 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 667 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight