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- Double-bond stereo
- 1 of 1 defined stereocentres
Methyl (2E,4S)-4-[(2-oxohexadecanoyl)amino]-2-octenoate
CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)/C=C/C(=O)OC
InChI=1S/C25H45NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-23(27)25(29)26-22(18-7-5-2)20-21-24(28)30-3/h20-22H,4-19H2,1-3H3,(H,26,29)/b21-20+/t22-/m0/s1
FXWZEPZCTZZCET-URWVEQFTSA-N
CSID:9807963, http://www.chemspider.com/Chemical-Structure.9807963.html (accessed 16:26, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.09 (Adapted Stein & Brown method) Melting Pt (deg C): 228.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-011 (Modified Grain method) Subcooled liquid VP: 3.73E-009 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): 0.005488 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0056329 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.468E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -9.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.572 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1471 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9457 (weeks ) Biowin4 (Primary Survey Model) : 4.2091 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6758 Biowin6 (MITI Non-Linear Model): 0.6260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3312 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.97E-007 Pa (3.73E-009 mm Hg) Log Koa (Koawin est ): 15.572 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03 Octanol/air (Koa) model: 916 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.1718 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 62.8318 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.133 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.043 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.34E+004 Log Koc: 4.524 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec Kb Half-Life at pH 8: 2.348 years Kb Half-Life at pH 7: 23.480 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.849 (BCF = 705.9) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 2.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.063E+007 hours (2.11E+006 days) Half-Life from Model Lake : 5.524E+008 hours (2.302E+007 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.0485 3.92 1000 Water 4.35 360 1000 Soil 39.5 720 1000 Sediment 56.1 3.24e+003 0 Persistence Time: 1.37e+003 hr
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