Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(2S,3E)-4-[(1R,5R,8R)-8-Hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-buten-2-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
FC(F)(F)[C@](OC)(c1ccccc1)C(=O)O[C@H](/C=C/[C@]3(O)[C@@]2(OC[C@@]3(C)CC(=O)C2)C)C
InChI=1S/C23H27F3O6/c1-15(10-11-21(29)19(2)12-17(27)13-20(21,3)31-14-19)32-18(28)22(30-4,23(24,25)26)16-8-6-5-7-9-16/h5-11,15,29H,12-14H2,1-4H3/b11-10+/t15-,19+,20+,21+,22-/m0/s1
LMUHJGJDZCCROM-QCROZVEQSA-N
CSID:9480593, http://www.chemspider.com/Chemical-Structure.9480593.html (accessed 14:45, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.88 (Adapted Stein & Brown method) Melting Pt (deg C): 196.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-011 (Modified Grain method) Subcooled liquid VP: 2.17E-009 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): 32.23 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 304.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.392E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -13.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1115 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9514 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4932 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2048 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4856 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): 2.89E-007 Pa (2.17E-009 mm Hg) Log Koa (Koawin est ): 15.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.4 Octanol/air (Koa) model: 1.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.6507 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 80.2507 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.767 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.599 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.33 Log Koc: 1.859 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.001E-004 L/mol-sec Kb Half-Life at pH 8: 109.772 years Kb Half-Life at pH 7: 1097.721 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.224 (BCF = 16.76) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 9.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.284E+012 hours (5.351E+010 days) Half-Life from Model Lake : 1.401E+013 hours (5.838E+011 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 1.51e-006 3.29 1000 Water 12.3 4.32e+003 1000 Soil 87.6 8.64e+003 1000 Sediment 0.111 3.89e+004 0 Persistence Time: 4.71e+003 hr
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