- Double-bond stereo
(5E,7E,9E)-4,11-Dihydroxy-13-(4-methoxyphenyl)-1-(1-pyrrolidinyl)-5,7,9-tridecatrien-1-one
COc1ccc(cc1)CCC(/C=C/C=C/C=C/C(CCC(=O)N2CCCC2)O)O
InChI=1S/C24H33NO4/c1-29-23-15-11-20(12-16-23)10-13-21(26)8-4-2-3-5-9-22(27)14-17-24(28)25-18-6-7-19-25/h2-5,8-9,11-12,15-16,21-22,26-27H,6-7,10,13-14,17-19H2,1H3/b3-2+,8-4+,9-5+
YLFGZUCQMWBMAT-GHXJCVKJSA-N
CSID:4943423, http://www.chemspider.com/Chemical-Structure.4943423.html (accessed 12:05, Mar 28, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.68 (Adapted Stein & Brown method) Melting Pt (deg C): 233.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-014 (Modified Grain method) Subcooled liquid VP: 2.08E-012 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): 0.7089 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.676E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -12.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2715 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4490 (weeks-months) Biowin4 (Primary Survey Model) : 3.7442 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3082 Biowin6 (MITI Non-Linear Model): 0.0989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0463 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): 2.77E-010 Pa (2.08E-012 mm Hg) Log Koa (Koawin est ): 17.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+004 Octanol/air (Koa) model: 4E+004 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 = 243.3933 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 249.8533 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.527 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.833750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.296 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 : 2336 Log Koc: 3.368 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 = 1.931 (BCF = 85.21) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 2.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.287E+011 hours (1.786E+010 days) Half-Life from Model Lake : 4.676E+012 hours (1.949E+011 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.00928 0.862 1000 Water 12 900 1000 Soil 82.8 1.8e+003 1000 Sediment 5.2 8.1e+003 0 Persistence Time: 1.63e+003 hr
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