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- Double-bond stereo
O-(2-Methoxyethyl)-N-methyl-N-[(9E)-6-methyl-11-oxo-9-tetradecenoyl]tyrosine
O=C(\C=C\CCC(C)CCCCC(=O)N(C)C(C(=O)O)Cc1ccc(OCCOC)cc1)CCC
InChI=1S/C28H43NO6/c1-5-10-24(30)13-8-6-11-22(2)12-7-9-14-27(31)29(3)26(28(32)33)21-23-15-17-25(18-16-23)35-20-19-34-4/h8,13,15-18,22,26H,5-7,9-12,14,19-21H2,1-4H3,(H,32,33)/b13-8+
CWNCMCGRSLRVNU-MDWZMJQESA-N
CSID:8728449, http://www.chemspider.com/Chemical-Structure.8728449.html (accessed 06:39, Apr 26, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.69 (Adapted Stein & Brown method) Melting Pt (deg C): 261.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-013 (Modified Grain method) Subcooled liquid VP: 5.56E-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): 0.0183 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10534 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.070E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -15.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6433 Biowin2 (Non-Linear Model) : 0.1588 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2634 (weeks-months) Biowin4 (Primary Survey Model) : 3.7089 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2617 Biowin6 (MITI Non-Linear Model): 0.0495 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0568 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): 7.41E-009 Pa (5.56E-011 mm Hg) Log Koa (Koawin est ): 21.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 405 Octanol/air (Koa) model: 3.08E+008 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 = 134.8717 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 141.7117 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.906 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (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 : 3786 Log Koc: 3.578 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 = 0.750 (BCF = 5.623) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 5.61E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.309E+014 hours (9.622E+012 days) Half-Life from Model Lake : 2.519E+015 hours (1.05E+014 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 8.1e-007 1.83 1000 Water 5.67 900 1000 Soil 60.8 1.8e+003 1000 Sediment 33.5 8.1e+003 0 Persistence Time: 2.7e+003 hr
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