Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(4R,6S)-6-{(E)-2-[2-(4-Fluoro-3-methylphenyl)-3,3,5,5-tetramethyl-1-cyclohexen-1-yl]vinyl}-4-hydroxytetrahydro-2H-pyran-2-one
Cc1cc(ccc1F)C2=C(CC(CC2(C)C)(C)C)/C=C/[C@@H]3C[C@H](CC(=O)O3)O
InChI=1S/C24H31FO3/c1-15-10-16(7-9-20(15)25)22-17(13-23(2,3)14-24(22,4)5)6-8-19-11-18(26)12-21(27)28-19/h6-10,18-19,26H,11-14H2,1-5H3/b8-6+/t18-,19-/m1/s1
KKXZEOHFUCJRPX-QVHAGIGGSA-N
CSID:10128653, http://www.chemspider.com/Chemical-Structure.10128653.html (accessed 23:33, Apr 25, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.76 (Adapted Stein & Brown method) Melting Pt (deg C): 205.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-012 (Modified Grain method) Subcooled liquid VP: 2.52E-010 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): 0.05307 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.961E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -6.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2267 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7392 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4037 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0523 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): 3.36E-008 Pa (2.52E-010 mm Hg) Log Koa (Koawin est ): 13.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.3 Octanol/air (Koa) model: 3.96 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.6216 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 170.0816 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.784 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.218750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.934 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.860 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 2.967E+004 Log Koc: 4.472 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 = 4.128 (BCF = 1.342e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 2.82E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.082E+005 hours (1.701E+004 days) Half-Life from Model Lake : 4.453E+006 hours (1.855E+005 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.00412 0.866 1000 Water 1.23 4.32e+003 1000 Soil 44.5 8.64e+003 1000 Sediment 54.3 3.89e+004 0 Persistence Time: 9.63e+003 hr
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