ChemSpider 2D Image | N~2~-Acetyl-N~6~-[(1E)-3-oxo-1-propen-1-yl]-L-lysine | C11H18N2O4

N2-Acetyl-N6-[(1E)-3-oxo-1-propen-1-yl]-L-lysine

  • Molecular FormulaC11H18N2O4
  • Average mass242.272 Da
  • Monoisotopic mass242.126663 Da
  • ChemSpider ID4943272

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-Lysine, N2-acetyl-N6-[(1E)-3-oxo-1-propen-1-yl]- [ACD/Index Name]
N2-Acetyl-N6-[(1E)-3-oxo-1-propen-1-yl]-L-lysin [German] [ACD/IUPAC Name]
N2-Acetyl-N6-[(1E)-3-oxo-1-propen-1-yl]-L-lysine [ACD/IUPAC Name]
N2-Acétyl-N6-[(1E)-3-oxo-1-propén-1-yl]-L-lysine [French] [ACD/IUPAC Name]
(2S)-2-ACETAMIDO-6-{[(1E)-3-OXOPROP-1-EN-1-YL]AMINO}HEXANOIC ACID
99124-74-0 [RN]
L-Lysine, N2-acetyl-N6-(3-oxo-1-propenyl)-
N(α)-Acetyl-ε-(2-propenal)lysine
NAEPL

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 637.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±6.0 kJ/mol
Flash Point: 339.1±31.5 °C
Index of Refraction: 1.500
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -2.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 210.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-011  (Modified Grain method)
    Subcooled liquid VP: 9.68E-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):  6922
       log Kow used: -0.86 (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:
       Aldehydes-acid
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.399E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -15.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3535
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0209  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3291  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9036
   Biowin6 (MITI Non-Linear Model):   0.8463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4663
 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):  1.29E-005 Pa (9.68E-008 mm Hg)
  Log Koa (Koawin est  ): 15.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7663 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 121.3167 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.072 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.058 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.014000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    81.857 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    40.929 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.505E+014  hours   (1.46E+013 days)
    Half-Life from Model Lake : 3.824E+015  hours   (1.593E+014 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       1.37e-009       2.14         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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