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ChemSpider 2D Image | N6-(L-1,3-Dicarboxypropyl)-L-lysine | C11H20N2O6

N6-(L-1,3-Dicarboxypropyl)-L-lysine

  • Molecular FormulaC11H20N2O6
  • Average mass276.286 Da
  • Monoisotopic mass276.132141 Da
  • ChemSpider ID19951498
  • defined stereocentres - 1 of 2 defined stereocentres


More details:





Date of deprecation: 12:52, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

N6-(L-1,3-Dicarboxypropyl)-L-lysine

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

Density: 1.3±0.0 g/cm3
Boiling Point: 537.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 89.0±0.0 kJ/mol
Flash Point: 278.7±0.0 °C
Index of Refraction: 1.537
Molar Refractivity: 64.8±0.0 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -5.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 150 Å2
Polarizability: 25.7±0.0 10-24cm3
Surface Tension: 64.3±0.0 dyne/cm
Molar Volume: 207.2±0.0 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) =  -3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  2.034e+005
       log Kow used: -3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0598e+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 :   1.53E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.69  (KowWin est)
  Log Kaw used:  -19.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1417
   Biowin2 (Non-Linear Model)     :   0.9621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7313  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6924  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6954
   Biowin6 (MITI Non-Linear Model):   0.4407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5752
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.0453 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1587
      Log Koc:  3.201 

 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: -3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.361E+017  hours   (2.65E+016 days)
    Half-Life from Model Lake : 6.939E+018  hours   (2.891E+017 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       9.83e-012       1.89         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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