- Double-bond stereo
- 4 of 4 defined stereocentres
(5Z)-7-{(1S,4R,5R,6R)-6-[(1E)-3-Oxo-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptenoic acid
CCCCCC(=O)/C=C/[C@H]1[C@@H]2C[C@H]([C@@H]1C/C=C\CCCC(=O)O)OO2
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,16-19H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t16-,17-,18-,19+/m1/s1
YRIVQVSRRMGLNH-FXTQVQBVSA-N
CSID:4947591, http://www.chemspider.com/Chemical-Structure.4947591.html (accessed 05:57, Apr 20, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.83 (Adapted Stein & Brown method) Melting Pt (deg C): 189.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-009 (Modified Grain method) Subcooled liquid VP: 2.36E-007 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): 0.4784 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036663 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Surfactants-anionic-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.338E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -8.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7687 Biowin2 (Non-Linear Model) : 0.5165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0652 (weeks ) Biowin4 (Primary Survey Model) : 3.9745 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4584 Biowin6 (MITI Non-Linear Model): 0.0882 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1853 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): 3.15E-005 Pa (2.36E-007 mm Hg) Log Koa (Koawin est ): 13.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0953 Octanol/air (Koa) model: 18.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.775 Mackay model : 0.884 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.4955 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 141.9355 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.904 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.162E+004 Log Koc: 4.065 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 = 0.750 (BCF = 5.623) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 6.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.785E+007 hours (7.438E+005 days) Half-Life from Model Lake : 1.947E+008 hours (8.114E+006 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.00459 1.01 1000 Water 11.2 360 1000 Soil 66.1 720 1000 Sediment 22.7 3.24e+003 0 Persistence Time: 952 hr
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