Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
5-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-5-oxocyclopentyl}pentanoic acid
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCC(=O)O)O)O
InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15+,17+/m0/s1
GTUGBRJEKVKOKQ-LRSAKWJDSA-N
CSID:17220784, http://www.chemspider.com/Chemical-Structure.17220784.html (accessed 14:56, May 15, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.14 (Adapted Stein & Brown method) Melting Pt (deg C): 207.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-012 (Modified Grain method) Subcooled liquid VP: 1.43E-010 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): 95.45 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2578.7 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 : 1.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.560E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -12.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0975 Biowin2 (Non-Linear Model) : 0.9336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4382 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2681 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7767 Biowin6 (MITI Non-Linear Model): 0.5839 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3926 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): 1.91E-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 15.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 334 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 = 108.0371 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 115.6371 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.188 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.110 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 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 : 10 Log Koc: 1.000 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: 2.75 (estimated) Volatilization from Water: Henry LC: 1.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.047E+011 hours (4.364E+009 days) Half-Life from Model Lake : 1.143E+012 hours (4.761E+010 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.00251 1.12 1000 Water 19.3 208 1000 Soil 80.5 416 1000 Sediment 0.165 1.87e+003 0 Persistence Time: 456 hr
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