Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(5Z)-7-{(1R,2R,3R)-2-[(1E)-3,3-Difluoro-4-phenoxy-1-buten-1-yl]-3-hydroxy-5-oxocyclopentyl}-5-hepten-1-yl pivalate
FC(F)(/C=C/[C@@H]1[C@H](C(=O)C[C@H]1O)C\C=C/CCCCOC(=O)C(C)(C)C)COc2ccccc2
InChI=1S/C27H36F2O5/c1-26(2,3)25(32)33-17-11-6-4-5-10-14-21-22(24(31)18-23(21)30)15-16-27(28,29)19-34-20-12-8-7-9-13-20/h5,7-10,12-13,15-16,21-22,24,31H,4,6,11,14,17-19H2,1-3H3/b10-5-,16-15+/t21-,22-,24-/m1/s1
NCGNLMZWZNOHCI-QSSYUWQYSA-N
CSID:8088605, http://www.chemspider.com/Chemical-Structure.8088605.html (accessed 18:00, May 23, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.44 (Adapted Stein & Brown method) Melting Pt (deg C): 221.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-013 (Modified Grain method) Subcooled liquid VP: 3.32E-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): 0.008242 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.986E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -10.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7516 Biowin2 (Non-Linear Model) : 0.8261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9589 (months ) Biowin4 (Primary Survey Model) : 3.2686 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6968 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3791 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): 4.43E-009 Pa (3.32E-011 mm Hg) Log Koa (Koawin est ): 16.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 678 Octanol/air (Koa) model: 8.85E+003 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 = 159.7301 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 173.1061 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.804 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.741 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 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 : 2.562E+004 Log Koc: 4.409 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.209E-003 L/mol-sec Kb Half-Life at pH 8: 9.945 years Kb Half-Life at pH 7: 99.447 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.336 (BCF = 2.17e+004) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 2.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.45E+008 hours (2.271E+007 days) Half-Life from Model Lake : 5.946E+009 hours (2.477E+008 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.00895 0.896 1000 Water 1.88 1.44e+003 1000 Soil 33.1 2.88e+003 1000 Sediment 65 1.3e+004 0 Persistence Time: 4.44e+003 hr
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