Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(5Z)-7-[(1R,4S,5R,6R)-6-{(1E,3R)-3-Hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl}-2,3-dioxabicyclo[2.2.1]hept-5-yl]-5-heptenoic acid
FC(F)(F)c3cc(OC[C@H](O)/C=C/[C@@H]2[C@H]([C@H]1OO[C@@H]2C1)C\C=C/CCCC(=O)O)ccc3
InChI=1S/C23H27F3O6/c24-23(25,26)15-6-5-7-17(12-15)30-14-16(27)10-11-19-18(20-13-21(19)32-31-20)8-3-1-2-4-9-22(28)29/h1,3,5-7,10-12,16,18-21,27H,2,4,8-9,13-14H2,(H,28,29)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
FEQOTKURSBGUTL-QIZQQNKQSA-N
CSID:8519479, http://www.chemspider.com/Chemical-Structure.8519479.html (accessed 14:44, Jul 7, 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): 526.07 (Adapted Stein & Brown method) Melting Pt (deg C): 224.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-013 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 0.1373 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.361E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -11.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3731 Biowin2 (Non-Linear Model) : 0.0059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1439 (months ) Biowin4 (Primary Survey Model) : 3.5069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2674 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6597 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): 3.95E-009 Pa (2.96E-011 mm Hg) Log Koa (Koawin est ): 17.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 760 Octanol/air (Koa) model: 2.46E+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 = 143.8180 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 159.0180 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.807 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 : 6.473E+004 Log Koc: 4.811 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: 1.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.335E+009 hours (3.89E+008 days) Half-Life from Model Lake : 1.018E+011 hours (4.243E+009 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 0.00596 0.664 1000 Water 3.74 1.44e+003 1000 Soil 46.8 2.88e+003 1000 Sediment 49.4 1.3e+004 0 Persistence Time: 3.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight