ChemSpider 2D Image | Ne-Acetyllysine | C8H16N2O3

Ne-Acetyllysine

  • Molecular FormulaC8H16N2O3
  • Average mass188.224 Da
  • Monoisotopic mass188.116089 Da
  • ChemSpider ID83801
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(Z)-N6-(1-Hydroxyethyliden)-L-lysin [German] [ACD/IUPAC Name]
(Z)-N6-(1-Hydroxyethylidene)-L-lysine [ACD/IUPAC Name]
(Z)-N6-(1-Hydroxyéthylidène)-L-lysine [French] [ACD/IUPAC Name]
692-04-6 [RN]
L-Lysine, N6-(1-hydroxyethylidene)-, (Z)- [ACD/Index Name]
L-Lysine, N6-acetyl- [ACD/Index Name]
N6-Acetyl-L-lysin [German] [ACD/IUPAC Name]
N6-Acetyl-L-lysine [ACD/IUPAC Name]
N6-Acétyl-L-lysine [French] [ACD/IUPAC Name]
Ne-Acetyl-L-lysine
More...

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

A4021_SIGMA [DBID]
bmse000353 [DBID]
C02727 [DBID]
CHEBI:17752 [DBID]
nchembio.73-comp2 [DBID]
nchembio842-comp13 [DBID]
NSC 102777 [DBID]
ZINC01529433 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 381.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.9±6.0 kJ/mol
Flash Point: 184.6±30.7 °C
Index of Refraction: 1.520
Molar Refractivity: 46.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -2.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 153.8±7.0 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) =  -3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-009  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  8346
       log Kow used: -3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2205e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.042E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.05  (KowWin est)
  Log Kaw used:  -13.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0946
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1180  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2104  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6406
   Biowin6 (MITI Non-Linear Model):   0.6143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4908
 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):  0.000369 Pa (2.77E-006 mm Hg)
  Log Koa (Koawin est  ): 10.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.00461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7150 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.53
      Log Koc:  1.022 

 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: -3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.925E+011  hours   (2.885E+010 days)
    Half-Life from Model Lake : 7.554E+012  hours   (3.148E+011 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       4.66e-008       4.87         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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