Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(5Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-9-methyl-1,8-decadien-1-yl]-5-oxocyclopentyl}-5-heptenoic acid
CC(=CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O)C
InChI=1S/C23H36O5/c1-17(2)10-6-5-7-11-18(24)14-15-20-19(21(25)16-22(20)26)12-8-3-4-9-13-23(27)28/h3,8,10,14-15,18-20,22,24,26H,4-7,9,11-13,16H2,1-2H3,(H,27,28)/b8-3-,15-14+/t18-,19+,20+,22+/m0/s1
STPUFZJFXIWGCZ-SIIFEQSASA-N
CSID:4945301, http://www.chemspider.com/Chemical-Structure.4945301.html (accessed 06:40, May 8, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.14 (Adapted Stein & Brown method) Melting Pt (deg C): 236.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-015 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 0.6322 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.462E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -11.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9576 Biowin2 (Non-Linear Model) : 0.4651 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9938 (weeks ) Biowin4 (Primary Survey Model) : 3.9036 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5990 Biowin6 (MITI Non-Linear Model): 0.1878 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4101 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): 1.99E-010 Pa (1.49E-012 mm Hg) Log Koa (Koawin est ): 16.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+004 Octanol/air (Koa) model: 1.07E+004 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 = 250.3398 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 265.5398 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.513 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.002 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 69.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 83.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.399 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.331 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 : 45.88 Log Koc: 1.662 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: 4.83 (estimated) Volatilization from Water: Henry LC: 3.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.053E+010 hours (1.272E+009 days) Half-Life from Model Lake : 3.33E+011 hours (1.388E+010 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.024 0.287 1000 Water 19.5 360 1000 Soil 65 720 1000 Sediment 15.4 3.24e+003 0 Persistence Time: 551 hr
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