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- Double-bond stereo
- 5 of 5 defined stereocentres
(5Z)-5-[(3aS,5R,6R,6aS)-5-Hydroxy-6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-1-oxohexahydro-2(1H)-pentalenylidene]pentanoic acid
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C(=O)/C(=C\CCCC(=O)O)/C2)O)O
InChI=1S/C21H32O5/c1-2-3-4-8-16(22)10-11-17-18(23)13-15-12-14(21(26)20(15)17)7-5-6-9-19(24)25/h7,10-11,15-18,20,22-23H,2-6,8-9,12-13H2,1H3,(H,24,25)/b11-10+,14-7-/t15-,16-,17-,18+,20-/m0/s1
QHGZTURVOFUWQH-VVUGLOJASA-N
CSID:4948074, http://www.chemspider.com/Chemical-Structure.4948074.html (accessed 19:51, Apr 23, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.47 (Adapted Stein & Brown method) Melting Pt (deg C): 224.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-014 (Modified Grain method) Subcooled liquid VP: 8.61E-012 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): 6.8 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.366E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -12.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0794 Biowin2 (Non-Linear Model) : 0.8911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3541 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2132 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6524 Biowin6 (MITI Non-Linear Model): 0.2586 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2125 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): 1.15E-009 Pa (8.61E-012 mm Hg) Log Koa (Koawin est ): 16.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+003 Octanol/air (Koa) model: 7.05E+003 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 = 172.5006 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 180.1006 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.744 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.713 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 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 : 15.76 Log Koc: 1.198 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: 3.83 (estimated) Volatilization from Water: Henry LC: 5.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.941E+011 hours (8.086E+009 days) Half-Life from Model Lake : 2.117E+012 hours (8.821E+010 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.0209 0.707 1000 Water 19.7 208 1000 Soil 79.2 416 1000 Sediment 1.13 1.87e+003 0 Persistence Time: 420 hr
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