- Double-bond stereo
- 3 of 4 defined stereocentres
(5Z)-7-{(2R,3S,4S)-4-Hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-6-oxotetrahydro-2H-pyran-3-yl}-5-heptenoic acid
CC/C=C\CC(/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\CCCC(=O)O)O
InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15?,16-,17-,18+/m0/s1
OAHMLWQISGEXBB-RLPQVOTCSA-N
CSID:4943072, http://www.chemspider.com/Chemical-Structure.4943072.html (accessed 21:32, Apr 19, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.73 (Adapted Stein & Brown method) Melting Pt (deg C): 237.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-015 (Modified Grain method) Subcooled liquid VP: 9.85E-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): 44.77 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 394.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.450E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -11.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2458 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5124 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4615 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8095 Biowin6 (MITI Non-Linear Model): 0.5128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6102 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): 1.31E-010 Pa (9.85E-013 mm Hg) Log Koa (Koawin est ): 14.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+004 Octanol/air (Koa) model: 87.3 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 = 203.2309 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 226.0308 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.632 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.568 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 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 : 13.69 Log Koc: 1.136 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 = 0.500 (BCF = 3.162) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 4.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.301E+010 hours (9.589E+008 days) Half-Life from Model Lake : 2.511E+011 hours (1.046E+010 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 0.0733 0.453 1000 Water 27.8 208 1000 Soil 71.8 416 1000 Sediment 0.277 1.87e+003 0 Persistence Time: 283 hr
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