- Double-bond stereo
- 4 of 4 defined stereocentres
(4E,7S)-N-{(2E)-3-Chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]-2-propen-1-yl}-7-methoxy-4-dodecenamide
CCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/[C@H]1C(=O)C(C(=O)[C@H]([C@@]1(C)O)C)(C)C)OC
InChI=1S/C26H42ClNO5/c1-7-8-10-13-20(33-6)14-11-9-12-15-21(29)28-17-19(16-27)22-24(31)25(3,4)23(30)18(2)26(22,5)32/h9,11,16,18,20,22,32H,7-8,10,12-15,17H2,1-6H3,(H,28,29)/b11-9+,19-16-/t18-,20+,22+,26-/m1/s1
YISCQTHSBLSJHQ-JLKVJSSTSA-N
CSID:558774, http://www.chemspider.com/Chemical-Structure.558774.html (accessed 13:49, Mar 29, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.30 (Adapted Stein & Brown method) Melting Pt (deg C): 263.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-016 (Modified Grain method) Subcooled liquid VP: 7.48E-014 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): 0.09863 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.175E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -17.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0227 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7225 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1622 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1625 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3507 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): 9.97E-012 Pa (7.48E-014 mm Hg) Log Koa (Koawin est ): 21.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.01E+005 Octanol/air (Koa) model: 1.36E+009 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 = 127.2259 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 134.8259 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.009 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.057306 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.057306 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.957 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.306 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 : 417.2 Log Koc: 2.620 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 = 2.873 (BCF = 746.5) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.92E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.709E+015 hours (2.796E+014 days) Half-Life from Model Lake : 7.319E+016 hours (3.05E+015 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 6.44e-006 0.993 1000 Water 3.42 4.32e+003 1000 Soil 89.3 8.64e+003 1000 Sediment 7.28 3.89e+004 0 Persistence Time: 8.76e+003 hr
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