Try beta.chemspider
- 1 of 1 defined stereocentres
N-(3-Oxo-11-icosenoyl)-L-tyrosine
CCCCCCCCC=CCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
InChI=1S/C29H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)23-28(33)30-27(29(34)35)22-24-18-20-25(31)21-19-24/h9-10,18-21,27,31H,2-8,11-17,22-23H2,1H3,(H,30,33)(H,34,35)/t27-/m0/s1
RUGQJMRGXWJRJG-MHZLTWQESA-N
CSID:5142134, http://www.chemspider.com/Chemical-Structure.5142134.html (accessed 04:10, Jul 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) = 8.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.54 (Adapted Stein & Brown method) Melting Pt (deg C): 294.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-017 (Modified Grain method) Subcooled liquid VP: 4.27E-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): 0.0003419 log Kow used: 8.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13521 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.108E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.17 (KowWin est) Log Kaw used: -16.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0840 Biowin2 (Non-Linear Model) : 0.9084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6892 (weeks-months) Biowin4 (Primary Survey Model) : 3.9531 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4316 Biowin6 (MITI Non-Linear Model): 0.1922 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6800 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): 5.69E-012 Pa (4.27E-014 mm Hg) Log Koa (Koawin est ): 24.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.27E+005 Octanol/air (Koa) model: 3.96E+011 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 = 133.8481 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 141.4481 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.959 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.907 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 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 : 4.837E+005 Log Koc: 5.685 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 = 1.000 (BCF = 10) log Kow used: 8.17 (estimated) Volatilization from Water: Henry LC: 2.24E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.772E+014 hours (2.405E+013 days) Half-Life from Model Lake : 6.297E+015 hours (2.624E+014 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.000332 1.01 1000 Water 1.6 900 1000 Soil 39.9 1.8e+003 1000 Sediment 58.5 8.1e+003 0 Persistence Time: 4.06e+003 hr
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