Try beta.chemspider
- Double-bond stereo
16-{[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}hexadecanoic acid
COc1cc(ccc1O)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)O
InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/b19-17+
DCZDUZNVOVFUCD-HTXNQAPBSA-N
CSID:10252167, http://www.chemspider.com/Chemical-Structure.10252167.html (accessed 10:22, Apr 27, 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) = 7.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.04 (Adapted Stein & Brown method) Melting Pt (deg C): 243.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-013 (Modified Grain method) Subcooled liquid VP: 5.25E-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): 0.0007745 log Kow used: 7.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Phenols-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-014 atm-m3/mole Group Method: 9.52E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.722E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.83 (KowWin est) Log Kaw used: -12.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0286 Biowin2 (Non-Linear Model) : 0.9892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7109 (weeks-months) Biowin4 (Primary Survey Model) : 3.9318 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9406 Biowin6 (MITI Non-Linear Model): 0.8637 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3304 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): 7E-009 Pa (5.25E-011 mm Hg) Log Koa (Koawin est ): 20.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 429 Octanol/air (Koa) model: 4.06E+007 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 = 69.4021 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.0621 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.781 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 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 : 1.495E+005 Log Koc: 5.175 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.283E-003 L/mol-sec Kb Half-Life at pH 8: 5.129 years Kb Half-Life at pH 7: 51.285 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.83 (estimated) Volatilization from Water: Henry LC: 9.52E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.303E+011 hours (5.428E+009 days) Half-Life from Model Lake : 1.421E+012 hours (5.921E+010 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.000857 3.24 1000 Water 1.62 900 1000 Soil 40.1 1.8e+003 1000 Sediment 58.3 8.1e+003 0 Persistence Time: 4.06e+003 hr
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