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- Charge
- 2 of 2 defined stereocentres
(2S)-2-[(2R)-4-(Allylamino)-4-oxo-2-butanyl]heptanoate
CCCCC[C@@H]([C@H](C)CC(=O)NCC=C)C(=O)[O-]
InChI=1S/C14H25NO3/c1-4-6-7-8-12(14(17)18)11(3)10-13(16)15-9-5-2/h5,11-12H,2,4,6-10H2,1,3H3,(H,15,16)(H,17,18)/p-1/t11-,12+/m1/s1
UMQNEISULVSVQF-NEPJUHHUSA-M
CSID:1472788, http://www.chemspider.com/Chemical-Structure.1472788.html (accessed 02:36, May 16, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.01 (Adapted Stein & Brown method) Melting Pt (deg C): 167.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-007 (Modified Grain method) Subcooled liquid VP: 3.2E-006 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): 42.03 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 922.69 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 : 2.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.714E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -10.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0172 Biowin2 (Non-Linear Model) : 0.9897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2436 (weeks ) Biowin4 (Primary Survey Model) : 4.3394 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4748 Biowin6 (MITI Non-Linear Model): 0.4197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4182 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): 0.000427 Pa (3.2E-006 mm Hg) Log Koa (Koawin est ): 13.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00703 Octanol/air (Koa) model: 4.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.203 Mackay model : 0.36 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.2410 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.366 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 294.3 Log Koc: 2.469 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 = 0.500 (BCF = 3.162) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 2.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.05E+008 hours (1.688E+007 days) Half-Life from Model Lake : 4.418E+009 hours (1.841E+008 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 5.35e-005 3.92 1000 Water 16.5 360 1000 Soil 83.1 720 1000 Sediment 0.396 3.24e+003 0 Persistence Time: 779 hr
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