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- Double-bond stereo
- 1 of 1 defined stereocentres
N-[(9E)-9-Octadecenoyl]-L-tryptophan
O=C(O)[C@@H](NC(=O)CCCCCCC/C=C/CCCCCCCC)Cc2c1ccccc1nc2
InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34)/b10-9+/t27-/m0/s1
XAKJNQLDKZLAKM-NRXURXQESA-N
CSID:9549703, http://www.chemspider.com/Chemical-Structure.9549703.html (accessed 02:33, Jul 5, 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) = 8.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.61 (Adapted Stein & Brown method) Melting Pt (deg C): 295.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.91E-016 (Modified Grain method) Subcooled liquid VP: 7.03E-013 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): 3.416e-005 log Kow used: 8.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00038636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.247E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.81 (KowWin est) Log Kaw used: -12.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9704 Biowin2 (Non-Linear Model) : 0.8917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6973 (weeks-months) Biowin4 (Primary Survey Model) : 3.9631 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2649 Biowin6 (MITI Non-Linear Model): 0.0746 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4903 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): 9.37E-011 Pa (7.03E-013 mm Hg) Log Koa (Koawin est ): 21.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E+004 Octanol/air (Koa) model: 7.36E+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 = 292.5796 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 300.1796 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.321 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.655 Min (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 = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 82.512 Min (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 : 5.893E+006 Log Koc: 6.770 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: 8.81 (estimated) Volatilization from Water: Henry LC: 5.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.41E+011 hours (1.004E+010 days) Half-Life from Model Lake : 2.629E+012 hours (1.095E+011 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00776 0.62 1000 Water 1.85 900 1000 Soil 30.3 1.8e+003 1000 Sediment 67.9 8.1e+003 0 Persistence Time: 3.24e+003 hr
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