- Double-bond stereo
- 2 of 2 defined stereocentres
(2S)-2-Amino-3-{[(2E)-4-methoxy-4-oxo-2-butenoyl]amino}propanoyl L-norvalinate
CCC[C@@H](C(=O)OC(=O)[C@H](CNC(=O)/C=C/C(=O)OC)N)N
InChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)22-13(20)9(15)7-16-10(17)5-6-11(18)21-2/h5-6,8-9H,3-4,7,14-15H2,1-2H3,(H,16,17)/b6-5+/t8-,9-/m0/s1
UIRYEXFXYYEJGD-MUNZNRDXSA-N
CSID:4943593, http://www.chemspider.com/Chemical-Structure.4943593.html (accessed 08:02, Apr 19, 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) = -2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.52 (Adapted Stein & Brown method) Melting Pt (deg C): 157.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-008 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 5.378e+004 log Kow used: -2.39 (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: Acrylates Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.075E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.39 (KowWin est) Log Kaw used: -17.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2894 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6372 (weeks-months) Biowin4 (Primary Survey Model) : 3.9137 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3711 Biowin6 (MITI Non-Linear Model): 0.0673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2347 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): 0.000279 Pa (2.09E-006 mm Hg) Log Koa (Koawin est ): 14.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0108 Octanol/air (Koa) model: 199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.28 Mackay model : 0.463 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.8247 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 76.7557 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.672 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): 0.371 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.34 Log Koc: 1.213 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.490E+003 L/mol-sec Kb Half-Life at pH 8: 4.639 minutes Kb Half-Life at pH 7: 46.389 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.39 (estimated) Volatilization from Water: Henry LC: 1.23E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.453E+015 hours (3.522E+014 days) Half-Life from Model Lake : 9.221E+016 hours (3.842E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.55e-012 3.35 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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