Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
N-[(2E)-2-Undecenoyl]-L-phenylalanine
O=C(O)[C@@H](NC(=O)/C=C/CCCCCCCC)Cc1ccccc1
InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h9-15,18H,2-8,16H2,1H3,(H,21,22)(H,23,24)/b15-12+/t18-/m0/s1
YTFBDLBXQXPACW-XOVFHRFOSA-N
CSID:9511449, http://www.chemspider.com/Chemical-Structure.9511449.html (accessed 12:12, May 3, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.60 (Adapted Stein & Brown method) Melting Pt (deg C): 218.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-010 (Modified Grain method) Subcooled liquid VP: 1.32E-008 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): 0.2348 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.099E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -10.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1638 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0226 (weeks ) Biowin4 (Primary Survey Model) : 4.1660 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3273 Biowin6 (MITI Non-Linear Model): 0.1732 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4540 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): 1.76E-006 Pa (1.32E-008 mm Hg) Log Koa (Koawin est ): 15.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7 Octanol/air (Koa) model: 521 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.6216 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 51.2816 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.503 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): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.321E+004 Log Koc: 4.121 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: 5.31 (estimated) Volatilization from Water: Henry LC: 2.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.536E+008 hours (1.89E+007 days) Half-Life from Model Lake : 4.948E+009 hours (2.062E+008 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.00312 4.76 1000 Water 10.7 360 1000 Soil 65.8 720 1000 Sediment 23.5 3.24e+003 0 Persistence Time: 993 hr
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