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- Charge
- Double-bond stereo
- 1 of 1 defined stereocentres
(2E)-4-Oxo-4-{[(3R)-2-oxo-3-azepanyl]amino}-2-butenoate
[O-]C(=O)\C=C\C(=O)N[C@H]1C(=O)NCCCC1
InChI=1S/C10H14N2O4/c13-8(4-5-9(14)15)12-7-3-1-2-6-11-10(7)16/h4-5,7H,1-3,6H2,(H,11,16)(H,12,13)(H,14,15)/p-1/b5-4+/t7-/m1/s1
FRJXIXDOYXQZRB-SMMXGFFBSA-M
CSID:5302735, http://www.chemspider.com/Chemical-Structure.5302735.html (accessed 09:22, Jul 23, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.44 (Adapted Stein & Brown method) Melting Pt (deg C): 212.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-010 (Modified Grain method) Subcooled liquid VP: 2.84E-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): 3320 log Kow used: -0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.591E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.38 (KowWin est) Log Kaw used: -13.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1328 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9554 (weeks ) Biowin4 (Primary Survey Model) : 4.3178 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5772 Biowin6 (MITI Non-Linear Model): 0.4439 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7005 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): 3.79E-006 Pa (2.84E-008 mm Hg) Log Koa (Koawin est ): 13.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.792 Octanol/air (Koa) model: 3.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7832 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 38.7142 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.397 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.315 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.92 Log Koc: 1.038 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: -0.38 (estimated) Volatilization from Water: Henry LC: 6.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.336E+012 hours (5.568E+010 days) Half-Life from Model Lake : 1.458E+013 hours (6.074E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.93e-007 6.65 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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