Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(1S,5S,6R,7R)-6-[(2Z)-7-Hydroxy-2-hepten-1-yl]-7-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2,4-dioxabicyclo[3.2.1]octan-3-one
CCCCC[C@@H](/C=C/[C@H]1[C@@H]2C[C@@H]([C@@H]1C/C=C\CCCCO)OC(=O)O2)O
InChI=1S/C21H34O5/c1-2-3-7-10-16(23)12-13-18-17(11-8-5-4-6-9-14-22)19-15-20(18)26-21(24)25-19/h5,8,12-13,16-20,22-23H,2-4,6-7,9-11,14-15H2,1H3/b8-5-,13-12+/t16-,17+,18+,19-,20-/m0/s1
PTIUXNGGNGQHQK-KTEVXADTSA-N
CSID:10142168, http://www.chemspider.com/Chemical-Structure.10142168.html (accessed 06:25, Jun 6, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.17 (Adapted Stein & Brown method) Melting Pt (deg C): 234.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-016 (Modified Grain method) Subcooled liquid VP: 1.71E-013 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): 0.453 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.943E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -6.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9990 Biowin2 (Non-Linear Model) : 0.8680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0075 (weeks ) Biowin4 (Primary Survey Model) : 3.8469 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4328 Biowin6 (MITI Non-Linear Model): 0.0810 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5161 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): 2.28E-011 Pa (1.71E-013 mm Hg) Log Koa (Koawin est ): 10.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+005 Octanol/air (Koa) model: 0.0157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.557 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.2357 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 162.4357 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.790 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1293 Log Koc: 3.112 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 = 1.939 (BCF = 86.87) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 2.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.468E+004 hours (2278 days) Half-Life from Model Lake : 5.966E+005 hours (2.486E+004 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.0573 0.658 1000 Water 20.4 360 1000 Soil 66.6 720 1000 Sediment 13 3.24e+003 0 Persistence Time: 533 hr
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