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- Double-bond stereo
- 5 of 5 defined stereocentres
(7E)-7-{(3aR,4R,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]hexahydro-2H-cyclopenta[b]furan-2-ylidene}heptanoic acid
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C\CCCCCC(=O)O)/O2)O)O
InChI=1S/C22H36O5/c1-2-3-6-9-16(23)12-13-18-19-14-17(27-21(19)15-20(18)24)10-7-4-5-8-11-22(25)26/h10,12-13,16,18-21,23-24H,2-9,11,14-15H2,1H3,(H,25,26)/b13-12+,17-10+/t16-,18+,19+,20+,21-/m0/s1
ITVMMMCBRSJVKT-LAALATIFSA-N
CSID:4943278, http://www.chemspider.com/Chemical-Structure.4943278.html (accessed 03:49, Apr 26, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.08 (Adapted Stein & Brown method) Melting Pt (deg C): 221.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-013 (Modified Grain method) Subcooled liquid VP: 1.38E-011 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): 0.7659 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.060E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -10.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7176 Biowin2 (Non-Linear Model) : 0.2494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3325 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2025 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5873 Biowin6 (MITI Non-Linear Model): 0.1682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3991 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): 1.84E-009 Pa (1.38E-011 mm Hg) Log Koa (Koawin est ): 14.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+003 Octanol/air (Koa) model: 178 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 = 209.2310 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 216.8310 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.592 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 49.968750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 56.968750 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.550 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.483 Hrs (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 : 30.58 Log Koc: 1.485 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: 4.82 (estimated) Volatilization from Water: Henry LC: 2.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.122E+008 hours (2.134E+007 days) Half-Life from Model Lake : 5.587E+009 hours (2.328E+008 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0566 0.38 1000 Water 23.6 208 1000 Soil 65 416 1000 Sediment 11.4 1.87e+003 0 Persistence Time: 314 hr
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