ChemSpider 2D Image | N(5)-(L-1-carboxyethyl)-L-ornithine | C8H16N2O4

N(5)-(L-1-carboxyethyl)-L-ornithine

  • Molecular FormulaC8H16N2O4
  • Average mass204.224 Da
  • Monoisotopic mass204.111008 Da
  • ChemSpider ID113974

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Ornithine, N5-[(1S)-1-carboxyethyl]- [ACD/Index Name]
N(5)-(L-1-carboxyethyl)-L-ornithine
N5-[(1S)-1-Carboxyethyl]-L-ornithin [German] [ACD/IUPAC Name]
N5-[(1S)-1-Carboxyethyl]-L-ornithine [ACD/IUPAC Name]
N5-[(1S)-1-Carboxyéthyl]-L-ornithine [French] [ACD/IUPAC Name]
(2S)-2-AMINO-5-{[(1S)-1-CARBOXYETHYL]AMINO}PENTANOIC ACID
(2S)-2-azaniumyl-5-{[(1S)-1-carboxylatoethyl]azaniumyl}pentanoate
(S)-2-Amino-5-(((S)-1-carboxyethyl)amino)pentanoic acid
104537-93-1 [RN]
5-CE-Orn
More...

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

C04210 [DBID]
CHEBI:16770 [DBID]
  • Miscellaneous

    • Chemical Class:

      Dizwitterionic form of <element>N</element><smallsup>5</smallsup><ital></ital>-(<stereo>L</stereo>-1-carboxyethyl)-<stereo>L</stereo>-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3. ChEBI CHEBI:16770, CHEBI:57889
      Dizwitterionic form of N(5)-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3. ChEBI CHEBI:57889
      Dizwitterionic form of N5<ital></ital>-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups;; major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57889
      The <element>N</element><smallsup>5</smallsup><ital></ital>-[(<stereo>S</stereo>)-1-carboxyethyl] derivative of <stereo>L</stereo>-ornithine. ChEBI CHEBI:16770, CHEBI:57889
      The N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. ChEBI CHEBI:16770
      The N5<ital></ital>-[(S)-1-carboxyethyl] derivative of L-ornithine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16770

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

Density: 1.3±0.1 g/cm3
Boiling Point: 420.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±6.0 kJ/mol
Flash Point: 208.1±28.7 °C
Index of Refraction: 1.516
Molar Refractivity: 49.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -3.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 163.1±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) =  -3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-009  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  8.012e+005
       log Kow used: -3.93 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.982E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.93  (KowWin est)
  Log Kaw used:  -14.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1034
   Biowin2 (Non-Linear Model)     :   0.9738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5259  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4108  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5808
   Biowin6 (MITI Non-Linear Model):   0.3632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2309
 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):  0.000675 Pa (5.06E-006 mm Hg)
  Log Koa (Koawin est  ): 10.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00445 
       Octanol/air (Koa) model:  0.00603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.325 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8926 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.69
      Log Koc:  1.928 

 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: -3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.151E+012  hours   (2.98E+011 days)
    Half-Life from Model Lake : 7.801E+013  hours   (3.251E+012 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       5.65e-009       1.99         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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