- Double-bond stereo
- 3 of 3 defined stereocentres
7-{(1R,2R)-2-[(1E,3R)-4-(4-Fluorophenoxy)-3-hydroxy-1-buten-1-yl]-5-oxocyclopentyl}heptanoic acid
c1cc(ccc1OC[C@@H](/C=C/[C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)O)F
InChI=1S/C22H29FO5/c23-17-9-12-19(13-10-17)28-15-18(24)11-7-16-8-14-21(25)20(16)5-3-1-2-4-6-22(26)27/h7,9-13,16,18,20,24H,1-6,8,14-15H2,(H,26,27)/b11-7+/t16-,18+,20+/m0/s1
ITSLHSNRPPKGMP-LBEKUFQFSA-N
CSID:4947157, http://www.chemspider.com/Chemical-Structure.4947157.html (accessed 23:55, Apr 19, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.12 (Adapted Stein & Brown method) Melting Pt (deg C): 222.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-013 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 5.369 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.577 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 : 7.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.866E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -13.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1209 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3689 (weeks-months) Biowin4 (Primary Survey Model) : 3.8649 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6220 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2679 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): 5.23E-009 Pa (3.92E-011 mm Hg) Log Koa (Koawin est ): 17.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 574 Octanol/air (Koa) model: 1.66E+005 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 = 101.4557 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 109.0557 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.265 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.177 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 : 412 Log Koc: 2.615 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: 4.34 (estimated) Volatilization from Water: Henry LC: 7.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.466E+012 hours (6.11E+010 days) Half-Life from Model Lake : 1.6E+013 hours (6.665E+011 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.000184 1.15 1000 Water 10.4 900 1000 Soil 84.2 1.8e+003 1000 Sediment 5.41 8.1e+003 0 Persistence Time: 1.94e+003 hr
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