ChemSpider 2D Image | Oxalysine | C5H12N2O3

Oxalysine

  • Molecular FormulaC5H12N2O3
  • Average mass148.160 Da
  • Monoisotopic mass148.084793 Da
  • ChemSpider ID141085

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(L)-3-(2-Aminoethoxy)alanine
15219-97-3 [RN]
Alanine, 3-(2-aminoethoxy)-, L-
L-Serine, O-(2-aminoethyl)- [ACD/Index Name]
O-(2-Aminoethyl)-L-serin [German] [ACD/IUPAC Name]
O-(2-Aminoethyl)-L-serine [ACD/IUPAC Name]
O-(2-Aminoéthyl)-L-sérine [French] [ACD/IUPAC Name]
Oxalysine
(2S)-2-AMINO-3-(2-AMINOETHOXY)PROPANOIC ACID
(S)-(+)-2-amino-3-(2-aminoethoxy)propanoic acid
More...

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

I-677 [DBID]
NCGC00014348 [DBID]
NCIStruc1_000654 [DBID]
NCIStruc2_000650 [DBID]
NSC-136035 [DBID]
  • Miscellaneous

    • Chemical Class:

      An <stereo>L</stereo>-<stereo>alpha</stereo>-amino acid that is <stereo>L</stereo>-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetaboli c antibiotic obtained from <ital> Streptomyces reseoviridofuscus</ital>. ChEBI CHEBI:72341
      An L-alpha-amino acid that is L-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetaboli; c antibiotic obtained from Streptomyces reseovir idofuscus. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72341
      An L-alpha-amino acid that is L-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetabolic antibiotic obtained from Streptomyces reseovirido fuscus. ChEBI CHEBI:72341

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

Density: 1.2±0.1 g/cm3
Boiling Point: 335.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 63.6±6.0 kJ/mol
Flash Point: 156.6±26.5 °C
Index of Refraction: 1.505
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -4.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 119.8±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) =  -4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-008  (Modified Grain method)
    Subcooled liquid VP: 3.44E-005 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):  1e+006
       log Kow used: -4.74 (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 :   2.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.74  (KowWin est)
  Log Kaw used:  -13.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7100
   Biowin2 (Non-Linear Model)     :   0.5838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2766  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6181
   Biowin6 (MITI Non-Linear Model):   0.4739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0323
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 8.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  4.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.00364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.2976 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0364 (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: -4.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.982E+011  hours   (1.242E+010 days)
    Half-Life from Model Lake : 3.253E+012  hours   (1.355E+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       8.84e-008       1.91         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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