Try beta.chemspider
- Double-bond stereo
(5E)-7-{2-[(1E)-3-Cyclohexyl-3-hydroxy-1-propen-1-yl]-5-fluoro-3-hydroxycyclopentyl}-5-heptenoic acid
C1CCC(CC1)C(/C=C/C2C(CC(C2C/C=C/CCCC(=O)O)F)O)O
InChI=1S/C21H33FO4/c22-18-14-20(24)17(12-13-19(23)15-8-4-3-5-9-15)16(18)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,23-24H,2-5,7-11,14H2,(H,25,26)/b6-1+,13-12+
NPJPRSYGKCKGRY-JHYQVCNUSA-N
CSID:4952526, http://www.chemspider.com/Chemical-Structure.4952526.html (accessed 15:32, May 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.73 (Adapted Stein & Brown method) Melting Pt (deg C): 204.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.65E-013 (Modified Grain method) Subcooled liquid VP: 7.63E-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): 0.1491 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.138E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -8.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9623 Biowin2 (Non-Linear Model) : 0.6581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0694 (weeks ) Biowin4 (Primary Survey Model) : 3.9606 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4890 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4096 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): 1.02E-008 Pa (7.63E-011 mm Hg) Log Koa (Koawin est ): 14.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 295 Octanol/air (Koa) model: 69.2 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 = 146.3776 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 161.5776 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.877 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.794 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 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 : 296.9 Log Koc: 2.473 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: 5.74 (estimated) Volatilization from Water: Henry LC: 4.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.356E+007 hours (9.817E+005 days) Half-Life from Model Lake : 2.57E+008 hours (1.071E+007 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.0363 0.66 1000 Water 9.79 360 1000 Soil 42.4 720 1000 Sediment 47.8 3.24e+003 0 Persistence Time: 840 hr
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