Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(1S,2S,3S,6R)-2-Hydroxy-1,5,5-trimethyl-6-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
FC(F)(F)[C@@](OC)(c1ccccc1)C(=O)O[C@@H]3[C@H](O)[C@@]2(O[C@]2(/C=C/C(=O)C)C(C3)(C)C)C
InChI=1S/C23H27F3O6/c1-14(27)11-12-21-19(2,3)13-16(17(28)20(21,4)32-21)31-18(29)22(30-5,23(24,25)26)15-9-7-6-8-10-15/h6-12,16-17,28H,13H2,1-5H3/b12-11+/t16-,17-,20-,21+,22+/m0/s1
BCUCNYNIIFWFKG-NZMOIYQVSA-N
CSID:9851619, http://www.chemspider.com/Chemical-Structure.9851619.html (accessed 15:33, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.44 (Adapted Stein & Brown method) Melting Pt (deg C): 193.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-011 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 8.093 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.978E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -13.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9528 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1114 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6226 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4025 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9476 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): 4.23E-007 Pa (3.17E-009 mm Hg) Log Koa (Koawin est ): 16.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1 Octanol/air (Koa) model: 7.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.5504 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 98.3904 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.402 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.305 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.236250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.851 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.425 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.01 Log Koc: 1.826 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.685E-005 L/mol-sec Kb Half-Life at pH 8: 328.543 years Kb Half-Life at pH 7: 3285.427 years Total Ka (acid-catalyzed) at 25 deg C : 1.894E+009 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 4.440E+008 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.004 seconds [cis-isomer] Ka Half-Life at pH 7: 0.016 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.765 (BCF = 58.25) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.622E+011 hours (4.009E+010 days) Half-Life from Model Lake : 1.05E+013 hours (4.374E+011 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 9.14e-007 2.74 1000 Water 5.77 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 7.02e+003 hr
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