ChemSpider 2D Image | N6-(2,4-Dinitrophenyl)-L-lysine | C12H16N4O6

N6-(2,4-Dinitrophenyl)-L-lysine

  • Molecular FormulaC12H16N4O6
  • Average mass312.279 Da
  • Monoisotopic mass312.106995 Da
  • ChemSpider ID58579

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1094-76-4 [RN]
L-Lysine, N6-(2,4-dinitrophenyl)- [ACD/Index Name]
N(6)-(2,4-dinitrophenyl)-L-lysine
N6-(2,4-Dinitrophenyl)-L-lysin [German] [ACD/IUPAC Name]
N6-(2,4-Dinitrophenyl)-L-lysine [ACD/IUPAC Name]
N6-(2,4-Dinitrophényl)-L-lysine [French] [ACD/IUPAC Name]
N6-(2,4-Dinitrophenyl)-L-lysine
Dinitrophenyl-lysine
DNP-L-Lys
DNP-Lys
More...

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

2822998 [DBID]
  • Miscellaneous

    • Chemical Class:

      The <stereo>L</stereo>-stereoisomer of <element>N</element><smallsup>6</smallsup>-(2,4-dinitrophenyl)lysine, a lysine derivative having a 2,4-dinitrophenyl substituent at the <element>N</element><smal lsup>6</smallsup>-position. ChEBI CHEBI:53080
      The L-stereoisomer of N(6)-(2,4-dinitrophenyl)lysine, a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. ChEBI CHEBI:53080
      The L-stereoisomer of N6-(2,4-dinitrophenyl)lysine, a lysine derivative having a 2,4-dinitrophenyl substituent at the N6-position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53080

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

Density: 1.5±0.1 g/cm3
Boiling Point: 571.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.5±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.19
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 213.8±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-013  (Modified Grain method)
    Subcooled liquid VP: 7.84E-010 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):  242.9
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.122E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -14.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0184
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3637
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1460
 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):  1.05E-007 Pa (7.84E-010 mm Hg)
  Log Koa (Koawin est  ): 14.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.7 
       Octanol/air (Koa) model:  27.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7532 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.3
      Log Koc:  2.073 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+013  hours   (6.387E+011 days)
    Half-Life from Model Lake : 1.672E+014  hours   (6.967E+012 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       2.69e-006       4.78         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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